Program PWSCF v.5.1.1 starts on 7Oct2015 at 23:37: 7 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 B.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 12 6 2 322 120 22 Max 13 7 3 327 137 29 Sum 593 325 101 15535 6129 1165 bravais-lattice index = 14 lattice parameter (alat) = 4.7704 a.u. unit-cell volume = 155.1993 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 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)= 4.770370 celldm(2)= 1.000000 celldm(3)= 1.429663 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.429663 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.699466 ) PseudoPot. # 1 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 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 = 2 180 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 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 144 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.0999237), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.1998473), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.2997710), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0028571 k( 6) = ( 0.0000000 0.1000000 0.0999237), wk = 0.0057143 k( 7) = ( 0.0000000 0.1000000 0.1998473), wk = 0.0057143 k( 8) = ( 0.0000000 0.1000000 0.2997710), wk = 0.0057143 k( 9) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0028571 k( 10) = ( 0.0000000 0.2000000 0.0999237), wk = 0.0057143 k( 11) = ( 0.0000000 0.2000000 0.1998473), wk = 0.0057143 k( 12) = ( 0.0000000 0.2000000 0.2997710), wk = 0.0057143 k( 13) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0028571 k( 14) = ( 0.0000000 0.3000000 0.0999237), wk = 0.0057143 k( 15) = ( 0.0000000 0.3000000 0.1998473), wk = 0.0057143 k( 16) = ( 0.0000000 0.3000000 0.2997710), wk = 0.0057143 k( 17) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0028571 k( 18) = ( 0.0000000 0.4000000 0.0999237), wk = 0.0057143 k( 19) = ( 0.0000000 0.4000000 0.1998473), wk = 0.0057143 k( 20) = ( 0.0000000 0.4000000 0.2997710), wk = 0.0057143 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0014286 k( 22) = ( 0.0000000 -0.5000000 0.0999237), wk = 0.0028571 k( 23) = ( 0.0000000 -0.5000000 0.1998473), wk = 0.0028571 k( 24) = ( 0.0000000 -0.5000000 0.2997710), wk = 0.0028571 k( 25) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0057143 k( 26) = ( 0.1000000 0.1000000 0.0999237), wk = 0.0114286 k( 27) = ( 0.1000000 0.1000000 0.1998473), wk = 0.0114286 k( 28) = ( 0.1000000 0.1000000 0.2997710), wk = 0.0114286 k( 29) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0057143 k( 30) = ( 0.1000000 0.2000000 0.0999237), wk = 0.0114286 k( 31) = ( 0.1000000 0.2000000 0.1998473), wk = 0.0114286 k( 32) = ( 0.1000000 0.2000000 0.2997710), wk = 0.0114286 k( 33) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0057143 k( 34) = ( 0.1000000 0.3000000 0.0999237), wk = 0.0114286 k( 35) = ( 0.1000000 0.3000000 0.1998473), wk = 0.0114286 k( 36) = ( 0.1000000 0.3000000 0.2997710), wk = 0.0114286 k( 37) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0057143 k( 38) = ( 0.1000000 0.4000000 0.0999237), wk = 0.0114286 k( 39) = ( 0.1000000 0.4000000 0.1998473), wk = 0.0114286 k( 40) = ( 0.1000000 0.4000000 0.2997710), wk = 0.0114286 k( 41) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0028571 k( 42) = ( 0.1000000 -0.5000000 0.0999237), wk = 0.0057143 k( 43) = ( 0.1000000 -0.5000000 0.1998473), wk = 0.0057143 k( 44) = ( 0.1000000 -0.5000000 0.2997710), wk = 0.0057143 k( 45) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0057143 k( 46) = ( 0.2000000 0.2000000 0.0999237), wk = 0.0114286 k( 47) = ( 0.2000000 0.2000000 0.1998473), wk = 0.0114286 k( 48) = ( 0.2000000 0.2000000 0.2997710), wk = 0.0114286 k( 49) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0057143 k( 50) = ( 0.2000000 0.3000000 0.0999237), wk = 0.0114286 k( 51) = ( 0.2000000 0.3000000 0.1998473), wk = 0.0114286 k( 52) = ( 0.2000000 0.3000000 0.2997710), wk = 0.0114286 k( 53) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0057143 k( 54) = ( 0.2000000 0.4000000 0.0999237), wk = 0.0114286 k( 55) = ( 0.2000000 0.4000000 0.1998473), wk = 0.0114286 k( 56) = ( 0.2000000 0.4000000 0.2997710), wk = 0.0114286 k( 57) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0028571 k( 58) = ( 0.2000000 -0.5000000 0.0999237), wk = 0.0057143 k( 59) = ( 0.2000000 -0.5000000 0.1998473), wk = 0.0057143 k( 60) = ( 0.2000000 -0.5000000 0.2997710), wk = 0.0057143 k( 61) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0057143 k( 62) = ( 0.3000000 0.3000000 0.0999237), wk = 0.0114286 k( 63) = ( 0.3000000 0.3000000 0.1998473), wk = 0.0114286 k( 64) = ( 0.3000000 0.3000000 0.2997710), wk = 0.0114286 k( 65) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0057143 k( 66) = ( 0.3000000 0.4000000 0.0999237), wk = 0.0114286 k( 67) = ( 0.3000000 0.4000000 0.1998473), wk = 0.0114286 k( 68) = ( 0.3000000 0.4000000 0.2997710), wk = 0.0114286 k( 69) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0028571 k( 70) = ( 0.3000000 -0.5000000 0.0999237), wk = 0.0057143 k( 71) = ( 0.3000000 -0.5000000 0.1998473), wk = 0.0057143 k( 72) = ( 0.3000000 -0.5000000 0.2997710), wk = 0.0057143 k( 73) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0057143 k( 74) = ( 0.4000000 0.4000000 0.0999237), wk = 0.0114286 k( 75) = ( 0.4000000 0.4000000 0.1998473), wk = 0.0114286 k( 76) = ( 0.4000000 0.4000000 0.2997710), wk = 0.0114286 k( 77) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0028571 k( 78) = ( 0.4000000 -0.5000000 0.0999237), wk = 0.0057143 k( 79) = ( 0.4000000 -0.5000000 0.1998473), wk = 0.0057143 k( 80) = ( 0.4000000 -0.5000000 0.2997710), wk = 0.0057143 k( 81) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014286 k( 82) = ( -0.5000000 -0.5000000 0.0999237), wk = 0.0028571 k( 83) = ( -0.5000000 -0.5000000 0.1998473), wk = 0.0028571 k( 84) = ( -0.5000000 -0.5000000 0.2997710), wk = 0.0028571 k( 85) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 86) = ( 0.1000000 -0.0000000 -0.0999237), wk = 0.0057143 k( 87) = ( 0.1000000 -0.0000000 -0.1998473), wk = 0.0057143 k( 88) = ( 0.1000000 -0.0000000 -0.2997710), wk = 0.0057143 k( 89) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 90) = ( 0.2000000 -0.0000000 -0.0999237), wk = 0.0057143 k( 91) = ( 0.2000000 -0.0000000 -0.1998473), wk = 0.0057143 k( 92) = ( 0.2000000 -0.0000000 -0.2997710), wk = 0.0057143 k( 93) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 94) = ( 0.3000000 -0.0000000 -0.0999237), wk = 0.0057143 k( 95) = ( 0.3000000 -0.0000000 -0.1998473), wk = 0.0057143 k( 96) = ( 0.3000000 -0.0000000 -0.2997710), wk = 0.0057143 k( 97) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 98) = ( 0.4000000 -0.0000000 -0.0999237), wk = 0.0057143 k( 99) = ( 0.4000000 -0.0000000 -0.1998473), wk = 0.0057143 k( 100) = ( 0.4000000 -0.0000000 -0.2997710), wk = 0.0057143 k( 101) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0014286 k( 102) = ( -0.5000000 0.0000000 -0.0999237), wk = 0.0028571 k( 103) = ( -0.5000000 0.0000000 -0.1998473), wk = 0.0028571 k( 104) = ( -0.5000000 0.0000000 -0.2997710), wk = 0.0028571 k( 105) = ( 0.2000000 0.1000000 -0.0000000), wk = 0.0057143 k( 106) = ( 0.2000000 0.1000000 -0.0999237), wk = 0.0114286 k( 107) = ( 0.2000000 0.1000000 -0.1998473), wk = 0.0114286 k( 108) = ( 0.2000000 0.1000000 -0.2997710), wk = 0.0114286 k( 109) = ( 0.3000000 0.1000000 -0.0000000), wk = 0.0057143 k( 110) = ( 0.3000000 0.1000000 -0.0999237), wk = 0.0114286 k( 111) = ( 0.3000000 0.1000000 -0.1998473), wk = 0.0114286 k( 112) = ( 0.3000000 0.1000000 -0.2997710), wk = 0.0114286 k( 113) = ( 0.4000000 0.1000000 -0.0000000), wk = 0.0057143 k( 114) = ( 0.4000000 0.1000000 -0.0999237), wk = 0.0114286 k( 115) = ( 0.4000000 0.1000000 -0.1998473), wk = 0.0114286 k( 116) = ( 0.4000000 0.1000000 -0.2997710), wk = 0.0114286 k( 117) = ( -0.5000000 0.1000000 0.0000000), wk = 0.0028571 k( 118) = ( -0.5000000 0.1000000 -0.0999237), wk = 0.0057143 k( 119) = ( -0.5000000 0.1000000 -0.1998473), wk = 0.0057143 k( 120) = ( -0.5000000 0.1000000 -0.2997710), wk = 0.0057143 k( 121) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0057143 k( 122) = ( 0.3000000 0.2000000 -0.0999237), wk = 0.0114286 k( 123) = ( 0.3000000 0.2000000 -0.1998473), wk = 0.0114286 k( 124) = ( 0.3000000 0.2000000 -0.2997710), wk = 0.0114286 k( 125) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0057143 k( 126) = ( 0.4000000 0.2000000 -0.0999237), wk = 0.0114286 k( 127) = ( 0.4000000 0.2000000 -0.1998473), wk = 0.0114286 k( 128) = ( 0.4000000 0.2000000 -0.2997710), wk = 0.0114286 k( 129) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0028571 k( 130) = ( -0.5000000 0.2000000 -0.0999237), wk = 0.0057143 k( 131) = ( -0.5000000 0.2000000 -0.1998473), wk = 0.0057143 k( 132) = ( -0.5000000 0.2000000 -0.2997710), wk = 0.0057143 k( 133) = ( 0.4000000 0.3000000 -0.0000000), wk = 0.0057143 k( 134) = ( 0.4000000 0.3000000 -0.0999237), wk = 0.0114286 k( 135) = ( 0.4000000 0.3000000 -0.1998473), wk = 0.0114286 k( 136) = ( 0.4000000 0.3000000 -0.2997710), wk = 0.0114286 k( 137) = ( -0.5000000 0.3000000 0.0000000), wk = 0.0028571 k( 138) = ( -0.5000000 0.3000000 -0.0999237), wk = 0.0057143 k( 139) = ( -0.5000000 0.3000000 -0.1998473), wk = 0.0057143 k( 140) = ( -0.5000000 0.3000000 -0.2997710), wk = 0.0057143 k( 141) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0028571 k( 142) = ( -0.5000000 0.4000000 -0.0999237), wk = 0.0057143 k( 143) = ( -0.5000000 0.4000000 -0.1998473), wk = 0.0057143 k( 144) = ( -0.5000000 0.4000000 -0.2997710), wk = 0.0057143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0028571 k( 5) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0028571 k( 6) = ( 0.0000000 0.1000000 0.1428571), wk = 0.0057143 k( 7) = ( 0.0000000 0.1000000 0.2857143), wk = 0.0057143 k( 8) = ( 0.0000000 0.1000000 0.4285714), wk = 0.0057143 k( 9) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0028571 k( 10) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0057143 k( 11) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0057143 k( 12) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0057143 k( 13) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0028571 k( 14) = ( 0.0000000 0.3000000 0.1428571), wk = 0.0057143 k( 15) = ( 0.0000000 0.3000000 0.2857143), wk = 0.0057143 k( 16) = ( 0.0000000 0.3000000 0.4285714), wk = 0.0057143 k( 17) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0028571 k( 18) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0057143 k( 19) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0057143 k( 20) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0057143 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0014286 k( 22) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0028571 k( 23) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0028571 k( 24) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0028571 k( 25) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0057143 k( 26) = ( 0.1000000 0.1000000 0.1428571), wk = 0.0114286 k( 27) = ( 0.1000000 0.1000000 0.2857143), wk = 0.0114286 k( 28) = ( 0.1000000 0.1000000 0.4285714), wk = 0.0114286 k( 29) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0057143 k( 30) = ( 0.1000000 0.2000000 0.1428571), wk = 0.0114286 k( 31) = ( 0.1000000 0.2000000 0.2857143), wk = 0.0114286 k( 32) = ( 0.1000000 0.2000000 0.4285714), wk = 0.0114286 k( 33) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0057143 k( 34) = ( 0.1000000 0.3000000 0.1428571), wk = 0.0114286 k( 35) = ( 0.1000000 0.3000000 0.2857143), wk = 0.0114286 k( 36) = ( 0.1000000 0.3000000 0.4285714), wk = 0.0114286 k( 37) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0057143 k( 38) = ( 0.1000000 0.4000000 0.1428571), wk = 0.0114286 k( 39) = ( 0.1000000 0.4000000 0.2857143), wk = 0.0114286 k( 40) = ( 0.1000000 0.4000000 0.4285714), wk = 0.0114286 k( 41) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0028571 k( 42) = ( 0.1000000 -0.5000000 0.1428571), wk = 0.0057143 k( 43) = ( 0.1000000 -0.5000000 0.2857143), wk = 0.0057143 k( 44) = ( 0.1000000 -0.5000000 0.4285714), wk = 0.0057143 k( 45) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0057143 k( 46) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0114286 k( 47) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0114286 k( 48) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0114286 k( 49) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0057143 k( 50) = ( 0.2000000 0.3000000 0.1428571), wk = 0.0114286 k( 51) = ( 0.2000000 0.3000000 0.2857143), wk = 0.0114286 k( 52) = ( 0.2000000 0.3000000 0.4285714), wk = 0.0114286 k( 53) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0057143 k( 54) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0114286 k( 55) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0114286 k( 56) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0114286 k( 57) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0028571 k( 58) = ( 0.2000000 -0.5000000 0.1428571), wk = 0.0057143 k( 59) = ( 0.2000000 -0.5000000 0.2857143), wk = 0.0057143 k( 60) = ( 0.2000000 -0.5000000 0.4285714), wk = 0.0057143 k( 61) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0057143 k( 62) = ( 0.3000000 0.3000000 0.1428571), wk = 0.0114286 k( 63) = ( 0.3000000 0.3000000 0.2857143), wk = 0.0114286 k( 64) = ( 0.3000000 0.3000000 0.4285714), wk = 0.0114286 k( 65) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0057143 k( 66) = ( 0.3000000 0.4000000 0.1428571), wk = 0.0114286 k( 67) = ( 0.3000000 0.4000000 0.2857143), wk = 0.0114286 k( 68) = ( 0.3000000 0.4000000 0.4285714), wk = 0.0114286 k( 69) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0028571 k( 70) = ( 0.3000000 -0.5000000 0.1428571), wk = 0.0057143 k( 71) = ( 0.3000000 -0.5000000 0.2857143), wk = 0.0057143 k( 72) = ( 0.3000000 -0.5000000 0.4285714), wk = 0.0057143 k( 73) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0057143 k( 74) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0114286 k( 75) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0114286 k( 76) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0114286 k( 77) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0028571 k( 78) = ( 0.4000000 -0.5000000 0.1428571), wk = 0.0057143 k( 79) = ( 0.4000000 -0.5000000 0.2857143), wk = 0.0057143 k( 80) = ( 0.4000000 -0.5000000 0.4285714), wk = 0.0057143 k( 81) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014286 k( 82) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0028571 k( 83) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0028571 k( 84) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0028571 k( 85) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0028571 k( 86) = ( 0.1000000 0.0000000 -0.1428571), wk = 0.0057143 k( 87) = ( 0.1000000 0.0000000 -0.2857143), wk = 0.0057143 k( 88) = ( 0.1000000 0.0000000 -0.4285714), wk = 0.0057143 k( 89) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0028571 k( 90) = ( 0.2000000 0.0000000 -0.1428571), wk = 0.0057143 k( 91) = ( 0.2000000 0.0000000 -0.2857143), wk = 0.0057143 k( 92) = ( 0.2000000 0.0000000 -0.4285714), wk = 0.0057143 k( 93) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0028571 k( 94) = ( 0.3000000 0.0000000 -0.1428571), wk = 0.0057143 k( 95) = ( 0.3000000 0.0000000 -0.2857143), wk = 0.0057143 k( 96) = ( 0.3000000 0.0000000 -0.4285714), wk = 0.0057143 k( 97) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0028571 k( 98) = ( 0.4000000 0.0000000 -0.1428571), wk = 0.0057143 k( 99) = ( 0.4000000 0.0000000 -0.2857143), wk = 0.0057143 k( 100) = ( 0.4000000 0.0000000 -0.4285714), wk = 0.0057143 k( 101) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0014286 k( 102) = ( -0.5000000 0.0000000 -0.1428571), wk = 0.0028571 k( 103) = ( -0.5000000 0.0000000 -0.2857143), wk = 0.0028571 k( 104) = ( -0.5000000 0.0000000 -0.4285714), wk = 0.0028571 k( 105) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0057143 k( 106) = ( 0.2000000 0.1000000 -0.1428571), wk = 0.0114286 k( 107) = ( 0.2000000 0.1000000 -0.2857143), wk = 0.0114286 k( 108) = ( 0.2000000 0.1000000 -0.4285714), wk = 0.0114286 k( 109) = ( 0.3000000 0.1000000 0.0000000), wk = 0.0057143 k( 110) = ( 0.3000000 0.1000000 -0.1428571), wk = 0.0114286 k( 111) = ( 0.3000000 0.1000000 -0.2857143), wk = 0.0114286 k( 112) = ( 0.3000000 0.1000000 -0.4285714), wk = 0.0114286 k( 113) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0057143 k( 114) = ( 0.4000000 0.1000000 -0.1428571), wk = 0.0114286 k( 115) = ( 0.4000000 0.1000000 -0.2857143), wk = 0.0114286 k( 116) = ( 0.4000000 0.1000000 -0.4285714), wk = 0.0114286 k( 117) = ( -0.5000000 0.1000000 -0.0000000), wk = 0.0028571 k( 118) = ( -0.5000000 0.1000000 -0.1428571), wk = 0.0057143 k( 119) = ( -0.5000000 0.1000000 -0.2857143), wk = 0.0057143 k( 120) = ( -0.5000000 0.1000000 -0.4285714), wk = 0.0057143 k( 121) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0057143 k( 122) = ( 0.3000000 0.2000000 -0.1428571), wk = 0.0114286 k( 123) = ( 0.3000000 0.2000000 -0.2857143), wk = 0.0114286 k( 124) = ( 0.3000000 0.2000000 -0.4285714), wk = 0.0114286 k( 125) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0057143 k( 126) = ( 0.4000000 0.2000000 -0.1428571), wk = 0.0114286 k( 127) = ( 0.4000000 0.2000000 -0.2857143), wk = 0.0114286 k( 128) = ( 0.4000000 0.2000000 -0.4285714), wk = 0.0114286 k( 129) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0028571 k( 130) = ( -0.5000000 0.2000000 -0.1428571), wk = 0.0057143 k( 131) = ( -0.5000000 0.2000000 -0.2857143), wk = 0.0057143 k( 132) = ( -0.5000000 0.2000000 -0.4285714), wk = 0.0057143 k( 133) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0057143 k( 134) = ( 0.4000000 0.3000000 -0.1428571), wk = 0.0114286 k( 135) = ( 0.4000000 0.3000000 -0.2857143), wk = 0.0114286 k( 136) = ( 0.4000000 0.3000000 -0.4285714), wk = 0.0114286 k( 137) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0028571 k( 138) = ( -0.5000000 0.3000000 -0.1428571), wk = 0.0057143 k( 139) = ( -0.5000000 0.3000000 -0.2857143), wk = 0.0057143 k( 140) = ( -0.5000000 0.3000000 -0.4285714), wk = 0.0057143 k( 141) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0028571 k( 142) = ( -0.5000000 0.4000000 -0.1428571), wk = 0.0057143 k( 143) = ( -0.5000000 0.4000000 -0.2857143), wk = 0.0057143 k( 144) = ( -0.5000000 0.4000000 -0.4285714), wk = 0.0057143 Dense grid: 15535 G-vectors FFT dimensions: ( 27, 27, 40) Smooth grid: 6129 G-vectors FFT dimensions: ( 24, 24, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 40, 24) NL pseudopotentials 0.02 Mb ( 20, 56) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 327) G-vector shells 0.00 Mb ( 161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 40, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 15.99963, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 43.7 secs per-process dynamical memory: 18.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 52.5 secs total energy = -51.65397829 Ry Harris-Foulkes estimate = -51.79361002 Ry estimated scf accuracy < 0.42092174 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 1.0 total cpu time spent up to now is 57.0 secs total energy = -51.64773324 Ry Harris-Foulkes estimate = -51.68085781 Ry estimated scf accuracy < 0.09946562 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 2.3 total cpu time spent up to now is 61.9 secs total energy = -51.64949381 Ry Harris-Foulkes estimate = -51.65506310 Ry estimated scf accuracy < 0.01831681 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.6 total cpu time spent up to now is 69.7 secs total energy = -51.65109682 Ry Harris-Foulkes estimate = -51.65114438 Ry estimated scf accuracy < 0.00050991 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 4.0 total cpu time spent up to now is 76.7 secs total energy = -51.65120154 Ry Harris-Foulkes estimate = -51.65116965 Ry estimated scf accuracy < 0.00013846 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 80.7 secs total energy = -51.65121371 Ry Harris-Foulkes estimate = -51.65120743 Ry estimated scf accuracy < 0.00002167 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 85.5 secs total energy = -51.65121534 Ry Harris-Foulkes estimate = -51.65121612 Ry estimated scf accuracy < 0.00000251 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.1 total cpu time spent up to now is 90.9 secs total energy = -51.65121579 Ry Harris-Foulkes estimate = -51.65121676 Ry estimated scf accuracy < 0.00000200 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 96.0 secs total energy = -51.65121642 Ry Harris-Foulkes estimate = -51.65121646 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 101.3 secs total energy = -51.65121656 Ry Harris-Foulkes estimate = -51.65121653 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 106.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 751 PWs) bands (ev): -9.3224 -9.3224 -1.2032 -1.2032 1.4763 1.4763 5.9880 5.9880 6.4690 6.4690 12.3133 12.3133 12.4054 12.4054 13.4869 13.4869 15.7090 15.7090 18.4510 18.4510 18.6818 18.6818 19.3864 19.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0999 ( 755 PWs) bands (ev): -9.1976 -9.1976 -2.2212 -2.2212 2.7048 2.7048 6.1033 6.1033 6.6186 6.6186 11.8270 11.8270 11.9140 11.9140 12.8830 12.8830 15.8675 15.8675 18.6072 18.6072 19.2258 19.2258 19.9102 19.9102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1998 ( 758 PWs) bands (ev): -8.8679 -8.8679 -3.6487 -3.6487 4.7766 4.7766 6.4011 6.4011 7.0362 7.0362 10.6664 10.6664 10.7932 10.7932 11.7890 11.7890 16.1999 16.1999 18.3375 18.3375 20.8113 20.8113 20.8373 20.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2998 ( 758 PWs) bands (ev): -8.5231 -8.5231 -4.5925 -4.5925 6.6981 6.6981 6.8841 6.8841 7.5455 7.5455 8.9881 8.9881 9.8772 9.8772 11.0044 11.0044 16.4923 16.4923 18.0446 18.0446 22.2096 22.2096 22.2293 22.2293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000-0.0000 ( 754 PWs) bands (ev): -9.1465 -9.1465 -1.1448 -1.1446 1.6168 1.6175 5.1730 5.1738 6.6148 6.6148 11.7670 11.7703 12.2193 12.2193 12.5252 12.5287 16.6172 16.6178 18.8440 18.8458 19.0521 19.0544 19.5570 19.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.0999 ( 753 PWs) bands (ev): -9.0224 -9.0223 -2.1080 -2.1079 2.7078 2.7084 5.3665 5.3673 6.7615 6.7615 10.9972 10.9987 11.7758 11.7758 12.5212 12.5229 16.6892 16.6896 18.8959 18.8961 19.5647 19.5650 20.1058 20.1058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.1998 ( 753 PWs) bands (ev): -8.6947 -8.6947 -3.5005 -3.5005 4.3361 4.3367 6.0212 6.0222 7.1697 7.1697 9.8220 9.8230 10.8097 10.8097 11.7638 11.7649 16.9385 16.9389 18.8421 18.8423 20.7805 20.7808 21.3594 21.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1000 0.2998 ( 752 PWs) bands (ev): -8.3526 -8.3526 -4.4299 -4.4299 5.2884 5.2886 7.0719 7.0723 7.6653 7.6653 9.0203 9.0212 9.9394 9.9395 10.6367 10.6378 17.1941 17.1946 18.6526 18.6526 22.0386 22.0387 22.5590 22.5594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.0000 ( 752 PWs) bands (ev): -8.6239 -8.6238 -1.1245 -1.1240 2.0034 2.0055 3.6871 3.6891 7.0410 7.0410 10.2286 10.2335 10.6502 10.6551 11.9176 11.9176 18.0781 18.0783 19.8566 19.8577 20.0659 20.0660 20.2780 20.2802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.0999 ( 750 PWs) bands (ev): -8.5020 -8.5020 -1.8552 -1.8550 2.2976 2.2987 4.4200 4.4213 7.1775 7.1775 9.0946 9.0956 11.4368 11.4378 11.5873 11.5873 18.1323 18.1325 19.6682 19.6683 20.4313 20.4313 20.5916 20.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.1998 ( 762 PWs) bands (ev): -8.1815 -8.1815 -3.0892 -3.0892 2.7583 2.7586 5.8243 5.8246 7.5548 7.5548 8.1232 8.1236 10.8200 10.8200 11.4621 11.4627 18.3277 18.3279 19.7412 19.7414 20.9647 20.9647 21.3065 21.3065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.2998 ( 762 PWs) bands (ev): -7.8491 -7.8491 -3.9584 -3.9584 3.1730 3.1731 6.0797 6.0804 8.0054 8.0055 8.8798 8.8800 10.0921 10.0921 10.4578 10.4585 18.5910 18.5915 19.7802 19.7803 21.6458 21.6458 22.1731 22.1732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000-0.0000 ( 758 PWs) bands (ev): -7.7746 -7.7746 -1.7068 -1.7065 2.3778 2.3811 3.2122 3.2155 7.7096 7.7096 8.2726 8.2747 8.8143 8.8163 11.3788 11.3788 19.1056 19.1059 20.9001 20.9001 21.1231 21.1232 21.6378 21.6391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.0999 ( 764 PWs) bands (ev): -7.6582 -7.6582 -1.9347 -1.9345 1.4374 1.4380 4.5589 4.5596 7.1157 7.1162 7.8257 7.8257 9.9842 9.9846 11.1926 11.1926 19.2099 19.2101 20.6869 20.6870 21.0143 21.0143 21.7075 21.7083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.1998 ( 763 PWs) bands (ev): -7.3544 -7.3544 -2.6118 -2.6118 1.0140 1.0141 4.9550 4.9554 7.3699 7.3703 8.1414 8.1414 10.7215 10.7215 10.7648 10.7650 19.4666 19.4667 20.3384 20.3387 21.3449 21.3449 21.6329 21.6334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3000 0.2998 ( 761 PWs) bands (ev): -7.0446 -7.0446 -3.2637 -3.2636 1.1095 1.1099 4.2347 4.2354 8.5033 8.5033 9.0899 9.0903 10.2385 10.2385 10.4300 10.4302 19.7489 19.7493 20.5434 20.5450 21.4759 21.4772 21.7412 21.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.0000 ( 772 PWs) bands (ev): -6.6709 -6.6709 -3.0455 -3.0454 2.9329 2.9341 4.0060 4.0074 6.4285 6.4291 7.1569 7.1573 8.5390 8.5390 10.6332 10.6332 20.0374 20.0379 21.8170 21.8181 22.0012 22.0012 22.6131 22.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.0999 ( 765 PWs) bands (ev): -6.5684 -6.5684 -2.9736 -2.9735 1.6971 1.6973 4.3858 4.3859 6.2104 6.2106 8.4822 8.4823 8.6175 8.6175 10.5798 10.5798 20.1333 20.1338 21.5890 21.5899 21.8641 21.8641 22.2676 22.2678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1998 ( 765 PWs) bands (ev): -6.3078 -6.3078 -2.8309 -2.8308 0.4340 0.4343 3.2252 3.2256 7.9062 7.9064 8.8200 8.8200 9.8222 9.8223 10.4311 10.4311 20.3412 20.3415 20.9169 20.9170 21.6277 21.6277 22.0527 22.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.2998 ( 767 PWs) bands (ev): -6.0554 -6.0553 -2.7799 -2.7796 -0.1759 -0.1752 2.3649 2.3655 9.0261 9.0261 9.4939 9.4941 10.2643 10.2645 10.2776 10.2778 20.3973 20.3979 20.7169 20.7186 21.5166 21.5166 21.6736 21.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 766 PWs) bands (ev): -5.8437 -5.8437 -4.0304 -4.0304 3.5622 3.5622 4.7527 4.7527 5.4149 5.4149 6.1282 6.1282 9.1671 9.1671 10.0320 10.0320 20.6388 20.6388 21.5688 21.5688 22.8681 22.8681 23.6884 23.6884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0999 ( 772 PWs) bands (ev): -5.7704 -5.7704 -3.8830 -3.8830 2.5287 2.5287 3.3343 3.3343 6.9884 6.9884 7.2466 7.2466 9.1916 9.1916 10.0669 10.0669 20.6952 20.6952 21.5628 21.5628 22.5650 22.5650 23.2167 23.2167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1998 ( 772 PWs) bands (ev): -5.5923 -5.5923 -3.4762 -3.4762 1.0302 1.0302 2.0014 2.0014 8.7085 8.7085 8.9132 8.9132 9.2476 9.2476 10.1475 10.1475 20.7591 20.7591 21.2904 21.2904 21.9555 21.9555 22.3326 22.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2998 ( 760 PWs) bands (ev): -5.4331 -5.4331 -3.0009 -3.0009 -0.0427 -0.0427 1.2429 1.2429 9.2937 9.2937 9.8311 9.8311 10.0427 10.0427 10.2145 10.2145 20.5838 20.5838 20.7209 20.7209 21.5193 21.5193 21.8216 21.8216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000-0.0000 ( 751 PWs) bands (ev): -8.9911 -8.9911 -1.0359 -1.0355 1.7284 1.7295 5.2956 5.2964 5.8339 5.8344 11.3874 11.3942 11.4051 11.4119 12.5144 12.5167 17.0287 17.0303 18.4744 18.4747 19.9010 19.9029 20.2386 20.2395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.0999 ( 759 PWs) bands (ev): -8.8680 -8.8679 -1.9712 -1.9710 2.7527 2.7536 5.4476 5.4494 6.0557 6.0574 10.4711 10.4723 11.2501 11.2512 12.5017 12.5031 17.1113 17.1130 19.0652 19.0660 19.9371 19.9397 20.4708 20.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.1998 ( 755 PWs) bands (ev): -8.5437 -8.5437 -3.3411 -3.3411 4.2846 4.2857 5.8507 5.8534 6.7543 6.7570 9.2768 9.2782 10.3710 10.3723 11.9600 11.9610 17.3755 17.3773 19.5001 19.5023 20.7643 20.7654 21.1796 21.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1000 0.2998 ( 757 PWs) bands (ev): -8.2066 -8.2065 -4.2584 -4.2584 5.3088 5.3096 6.3256 6.3289 7.4175 7.4236 8.6035 8.6077 9.7676 9.7694 10.9102 10.9113 17.6362 17.6380 19.3442 19.3465 21.8301 21.8308 22.1938 22.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000-0.0000 ( 756 PWs) bands (ev): -8.4702 -8.4702 -1.0097 -1.0092 2.1010 2.1033 3.8202 3.8224 6.2767 6.2772 10.1217 10.1261 10.5931 10.5975 11.1781 11.1789 18.6364 18.6385 18.9118 18.9123 20.7327 20.7348 21.3255 21.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.0999 ( 760 PWs) bands (ev): -8.3496 -8.3495 -1.7208 -1.7205 2.3988 2.4001 4.4611 4.4627 6.4715 6.4724 9.1125 9.1137 10.6235 10.6243 11.4852 11.4860 18.7541 18.7572 19.2614 19.2635 20.7630 20.7653 21.3492 21.3501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.1998 ( 763 PWs) bands (ev): -8.0327 -8.0327 -2.9327 -2.9326 2.8668 2.8673 5.6189 5.6202 6.9498 6.9515 8.2805 8.2814 9.8251 9.8256 11.5971 11.5976 18.9341 18.9371 20.0235 20.0264 21.1316 21.1335 21.4049 21.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2000 0.2998 ( 762 PWs) bands (ev): -7.7054 -7.7054 -3.7889 -3.7889 3.2819 3.2821 6.0099 6.0116 7.0794 7.0818 8.6970 8.6988 9.5202 9.5217 10.8002 10.8009 19.1399 19.1426 20.3287 20.3325 21.5537 21.5552 21.8443 21.8460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000-0.0000 ( 768 PWs) bands (ev): -7.6248 -7.6248 -1.5740 -1.5736 2.4540 2.4573 3.3388 3.3423 6.9701 6.9708 8.3186 8.3211 8.7920 8.7944 10.6645 10.6647 19.2812 19.2818 20.1955 20.1958 21.9258 21.9278 22.5642 22.5655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.0999 ( 764 PWs) bands (ev): -7.5097 -7.5096 -1.7978 -1.7975 1.5702 1.5710 4.5702 4.5711 6.9666 6.9674 7.3830 7.3837 9.8328 9.8333 10.5093 10.5095 19.4253 19.4264 20.2689 20.2694 21.8209 21.8217 22.3656 22.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.1998 ( 758 PWs) bands (ev): -7.2099 -7.2099 -2.4606 -2.4605 1.1555 1.1557 5.0092 5.0097 6.8663 6.8677 7.9949 7.9965 9.8048 9.8051 10.7606 10.7612 19.8641 19.8670 20.4694 20.4717 21.4953 21.4961 22.1261 22.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3000 0.2998 ( 768 PWs) bands (ev): -6.9057 -6.9056 -3.0988 -3.0987 1.2449 1.2453 4.3458 4.3466 7.4891 7.4899 8.9531 8.9547 9.6209 9.6215 10.5703 10.5708 20.2464 20.2502 20.6452 20.6491 21.5404 21.5416 21.8329 21.8347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000-0.0000 ( 771 PWs) bands (ev): -6.5290 -6.5290 -2.8928 -2.8927 2.9973 2.9987 4.0984 4.1001 6.4969 6.4975 7.2007 7.2011 7.8662 7.8665 9.9251 9.9253 20.2301 20.2306 21.2058 21.2074 22.1438 22.1453 23.6401 23.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000 0.0999 ( 767 PWs) bands (ev): -6.4281 -6.4281 -2.8213 -2.8212 1.8201 1.8203 4.4502 4.4504 6.2341 6.2348 7.9965 7.9975 8.4367 8.4373 9.8683 9.8685 20.1108 20.1113 21.1111 21.1122 22.1527 22.1538 23.2682 23.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000 0.1998 ( 765 PWs) bands (ev): -6.1721 -6.1720 -2.6785 -2.6784 0.5837 0.5840 3.3481 3.3486 7.5183 7.5198 8.5007 8.5028 9.6409 9.6437 9.7208 9.7239 20.1017 20.1026 20.9571 20.9577 21.8620 21.8633 22.6315 22.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4000 0.2998 ( 763 PWs) bands (ev): -5.9252 -5.9251 -2.6235 -2.6232 -0.0201 -0.0194 2.5103 2.5110 8.1720 8.1732 9.2628 9.2660 9.7130 9.7147 10.1322 10.1332 20.4552 20.4558 20.7392 20.7402 21.4990 21.5001 22.2900 22.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.0000 ( 776 PWs) bands (ev): -5.7167 -5.7166 -3.8597 -3.8596 3.6033 3.6038 4.8138 4.8145 5.5005 5.5006 6.2340 6.2344 8.5648 8.5660 9.2642 9.2646 21.1863 21.1914 21.3712 21.3765 22.0156 22.0201 23.3322 23.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.0999 ( 770 PWs) bands (ev): -5.6444 -5.6444 -3.7134 -3.7134 2.6269 2.6271 3.4522 3.4524 6.9678 6.9687 7.2414 7.2414 8.6150 8.6166 9.3265 9.3271 20.8065 20.8090 21.1289 21.1327 22.0849 22.0863 23.2611 23.2618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.1998 ( 762 PWs) bands (ev): -5.4692 -5.4692 -3.3105 -3.3105 1.1692 1.1694 2.1463 2.1465 8.3631 8.3667 8.6746 8.6757 8.8891 8.8932 9.5054 9.5071 20.3598 20.3609 20.7414 20.7430 22.1262 22.1268 23.3042 23.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.5000 0.2998 ( 770 PWs) bands (ev): -5.3130 -5.3129 -2.8418 -2.8417 0.1168 0.1170 1.4003 1.4005 8.6445 8.6461 9.3535 9.3563 9.6649 9.6669 9.8745 9.8778 20.5168 20.5173 20.6686 20.6686 21.5649 21.5659 22.7017 22.7018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 755 PWs) bands (ev): -8.0240 -8.0240 -0.7197 -0.7189 2.2946 2.2977 4.1896 4.1926 4.7947 4.7958 9.4975 9.4982 9.6466 9.6492 10.5494 10.5517 17.7895 17.7897 19.7291 19.7321 22.2189 22.2228 22.8438 22.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.0999 ( 766 PWs) bands (ev): -7.9073 -7.9073 -1.3491 -1.3487 2.5646 2.5671 4.2196 4.2225 5.5077 5.5098 8.5895 8.5910 9.5513 9.5523 10.9215 10.9223 18.3970 18.3975 19.7830 19.7856 22.0302 22.0331 22.6950 22.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1998 ( 768 PWs) bands (ev): -7.6027 -7.6027 -2.4746 -2.4744 3.0628 3.0644 4.5005 4.5026 6.5141 6.5170 7.7275 7.7301 9.0040 9.0054 11.2066 11.2070 19.5729 19.5774 19.9788 19.9815 21.5881 21.5898 22.4048 22.4066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2998 ( 765 PWs) bands (ev): -7.2925 -7.2924 -3.2840 -3.2839 3.5353 3.5360 4.8473 4.8495 6.1832 6.1877 7.4398 7.4427 9.6767 9.6778 10.8000 10.8006 19.7633 19.7658 20.5867 20.5882 21.3546 21.3577 22.1899 22.1917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000-0.0000 ( 765 PWs) bands (ev): -7.1907 -7.1907 -1.1984 -1.1980 2.5511 2.5544 3.6987 3.7024 5.5132 5.5147 8.3547 8.3586 8.6543 8.6589 9.1540 9.1559 17.8951 17.8953 21.3094 21.3129 22.3161 22.3207 23.7752 23.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.0999 ( 767 PWs) bands (ev): -7.0800 -7.0800 -1.4059 -1.4055 1.9207 1.9219 4.3009 4.3026 5.8947 5.8962 7.5296 7.5305 8.8704 8.8713 9.5348 9.5351 18.3360 18.3364 21.2457 21.2488 22.2438 22.2466 23.6863 23.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.1998 ( 766 PWs) bands (ev): -6.7938 -6.7938 -2.0167 -2.0165 1.5541 1.5546 4.7715 4.7725 5.7240 5.7254 7.8696 7.8698 8.4389 8.4396 10.1545 10.1549 19.3799 19.3809 20.9288 20.9301 21.9365 21.9386 23.0303 23.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3000 0.2998 ( 769 PWs) bands (ev): -6.5076 -6.5076 -2.6082 -2.6080 1.6288 1.6293 4.5628 4.5641 5.7686 5.7700 7.3662 7.3667 9.4903 9.4907 10.2093 10.2094 20.0709 20.0717 20.5847 20.5860 21.7434 21.7443 22.9706 22.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 774 PWs) bands (ev): -6.1211 -6.1210 -2.4433 -2.4432 3.0661 3.0677 4.3465 4.3491 6.2287 6.2305 6.8118 6.8123 7.3375 7.3399 8.4859 8.4872 18.6018 18.6023 21.0649 21.0656 21.9477 21.9483 24.0138 24.0156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.0999 ( 772 PWs) bands (ev): -6.0252 -6.0251 -2.3728 -2.3727 2.1374 2.1378 4.5588 4.5595 5.8065 5.8076 7.2121 7.2135 8.0533 8.0554 8.5361 8.5376 18.6848 18.6852 20.5237 20.5255 22.6008 22.6026 24.1777 24.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1998 ( 766 PWs) bands (ev): -5.7839 -5.7838 -2.2281 -2.2279 1.0096 1.0100 3.6829 3.6835 6.0887 6.0896 8.0020 8.0036 8.4240 8.4249 9.1052 9.1055 19.1952 19.1957 20.1968 20.1976 22.7251 22.7277 23.7855 23.7897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2998 ( 765 PWs) bands (ev): -5.5547 -5.5546 -2.1592 -2.1588 0.4297 0.4304 2.9263 2.9270 6.5122 6.5126 7.7205 7.7213 9.1767 9.1776 9.5300 9.5306 19.9508 19.9514 20.9105 20.9138 21.4951 21.4974 23.0819 23.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.0000 ( 778 PWs) bands (ev): -5.3552 -5.3551 -3.3525 -3.3524 3.6326 3.6338 4.9497 4.9521 5.5845 5.5854 6.4522 6.4540 7.4070 7.4090 7.7495 7.7498 19.6310 19.6335 19.8767 19.8780 21.9110 21.9115 24.2267 24.2273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.0999 ( 772 PWs) bands (ev): -5.2864 -5.2862 -3.2100 -3.2099 2.8595 2.8602 3.7744 3.7751 6.5072 6.5083 6.8907 6.8915 7.7297 7.7319 8.0719 8.0722 19.4097 19.4105 19.4723 19.4741 22.7329 22.7347 24.5722 24.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.1998 ( 766 PWs) bands (ev): -5.1203 -5.1201 -2.8196 -2.8194 1.5570 1.5574 2.5662 2.5667 7.0002 7.0011 7.3592 7.3594 8.5540 8.5556 8.7443 8.7452 19.3271 19.3276 19.5619 19.5623 23.2019 23.2044 24.1026 24.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5000 0.2998 ( 766 PWs) bands (ev): -4.9732 -4.9730 -2.3710 -2.3708 0.5778 0.5782 1.8635 1.8639 7.1956 7.1963 7.6406 7.6413 9.0870 9.0881 9.0976 9.0989 20.2894 20.2896 20.4073 20.4084 21.9395 21.9404 22.4254 22.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000-0.0000 ( 759 PWs) bands (ev): -6.5342 -6.5341 -0.6933 -0.6928 2.1163 2.1186 4.2143 4.2182 4.7469 4.7501 7.1955 7.1958 8.2044 8.2070 8.7693 8.7717 16.9273 16.9274 20.6229 20.6255 21.4911 21.4921 24.0439 24.0464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.0999 ( 764 PWs) bands (ev): -6.4323 -6.4323 -0.8474 -0.8468 2.0838 2.0866 3.4806 3.4833 5.6541 5.6559 6.8752 6.8768 8.2341 8.2354 8.8180 8.8189 17.4970 17.4974 20.4932 20.4959 21.5959 21.5976 24.0059 24.0067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.1998 ( 773 PWs) bands (ev): -6.1731 -6.1730 -1.3215 -1.3211 2.0394 2.0414 3.3467 3.3485 5.4441 5.4458 6.6122 6.6134 8.5255 8.5261 9.1894 9.1896 18.5294 18.5304 20.6397 20.6412 22.1746 22.1752 22.9937 22.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3000 0.2998 ( 769 PWs) bands (ev): -5.9215 -5.9214 -1.8059 -1.8056 2.1576 2.1583 3.5861 3.5878 4.8477 4.8512 6.0818 6.0836 9.0955 9.0961 9.5597 9.5603 19.3711 19.3723 20.6619 20.6638 22.1220 22.1245 23.3279 23.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000-0.0000 ( 770 PWs) bands (ev): -5.5152 -5.5152 -1.7277 -1.7277 2.5987 2.5998 4.6309 4.6355 5.3234 5.3284 6.1439 6.1458 7.4584 7.4609 7.8448 7.8475 17.1079 17.1081 19.4143 19.4146 20.5049 20.5053 23.1473 23.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000 0.0999 ( 771 PWs) bands (ev): -5.4289 -5.4288 -1.6571 -1.6570 2.3088 2.3097 4.2003 4.2024 5.0869 5.0885 6.5229 6.5235 7.5327 7.5338 8.0362 8.0371 17.4827 17.4830 19.0972 19.0983 21.3332 21.3340 23.8609 23.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000 0.1998 ( 772 PWs) bands (ev): -5.2150 -5.2149 -1.5035 -1.5032 1.5891 1.5897 3.9169 3.9182 4.6219 4.6235 6.3936 6.3940 8.0429 8.0438 8.3539 8.3547 18.3276 18.3287 19.6062 19.6073 22.7611 22.7628 23.7383 23.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4000 0.2998 ( 770 PWs) bands (ev): -5.0172 -5.0170 -1.4056 -1.4051 1.0989 1.0998 3.4712 3.4725 4.8123 4.8135 5.9642 5.9647 8.1993 8.2002 8.7010 8.7016 19.5441 19.5457 21.0889 21.0924 21.8041 21.8070 23.4287 23.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.0000 ( 776 PWs) bands (ev): -4.8313 -4.8312 -2.5285 -2.5283 3.2289 3.2305 4.6239 4.6280 5.3033 5.3069 6.0195 6.0224 7.1817 7.1825 7.3192 7.3204 17.6857 17.6868 18.3943 18.3949 20.1885 20.1887 22.7310 22.7317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.0999 ( 768 PWs) bands (ev): -4.7684 -4.7683 -2.3933 -2.3932 2.8972 2.8986 4.1224 4.1246 5.2703 5.2719 5.7028 5.7045 7.6130 7.6137 7.7416 7.7419 17.8228 17.8234 18.2014 18.2017 21.2771 21.2778 23.4157 23.4175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.1998 ( 768 PWs) bands (ev): -4.6180 -4.6179 -2.0269 -2.0267 2.0437 2.0445 3.1990 3.2001 5.4355 5.4360 5.6098 5.6106 8.0166 8.0169 8.0478 8.0483 18.5916 18.5919 18.7969 18.7971 23.0222 23.0242 24.3001 24.3033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.5000 0.2998 ( 766 PWs) bands (ev): -4.4866 -4.4864 -1.6165 -1.6162 1.2595 1.2603 2.5956 2.5964 5.6220 5.6223 5.7663 5.7665 7.9152 7.9157 8.1275 8.1279 20.1067 20.1083 20.4341 20.4341 22.4704 22.4712 22.6959 22.6963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 767 PWs) bands (ev): -4.8875 -4.8874 -0.8151 -0.8150 1.4186 1.4191 4.3471 4.3483 5.1671 5.1703 5.6134 5.6159 7.6302 7.6322 7.9785 7.9806 16.1073 16.1080 18.2238 18.2247 19.0781 19.0787 22.0317 22.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.0999 ( 764 PWs) bands (ev): -4.8151 -4.8150 -0.7396 -0.7393 1.4978 1.4985 4.1035 4.1057 4.5514 4.5532 5.9096 5.9103 7.3998 7.4007 8.0102 8.0112 16.5708 16.5718 18.4418 18.4431 19.8714 19.8722 22.7880 22.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1998 ( 773 PWs) bands (ev): -4.6395 -4.6394 -0.5628 -0.5623 1.6448 1.6459 3.3630 3.3650 4.2784 4.2799 5.5943 5.5947 7.0537 7.0544 8.0101 8.0106 17.7195 17.7210 19.7756 19.7769 21.5608 21.5619 24.0720 24.0755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2998 ( 773 PWs) bands (ev): -4.4828 -4.4827 -0.4200 -0.4193 1.6605 1.6616 3.1073 3.1100 4.0368 4.0402 5.0737 5.0751 7.0931 7.0938 7.7462 7.7466 19.4404 19.4430 21.5470 21.5493 22.4113 22.4135 23.4653 23.4678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000 0.0000 ( 760 PWs) bands (ev): -4.3112 -4.3111 -1.4575 -1.4573 2.0347 2.0356 3.5633 3.5644 5.4121 5.4131 5.7033 5.7046 7.6553 7.6555 7.6842 7.6847 16.1596 16.1599 17.4300 17.4302 18.6451 18.6452 21.6296 21.6301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000 0.0999 ( 764 PWs) bands (ev): -4.2560 -4.2558 -1.3369 -1.3366 2.0621 2.0631 3.6415 3.6429 5.0109 5.0122 5.2891 5.2903 7.5722 7.5725 7.6341 7.6343 16.6596 16.6597 17.7002 17.7004 19.6369 19.6372 22.2782 22.2790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000 0.1998 ( 768 PWs) bands (ev): -4.1252 -4.1251 -1.0174 -1.0171 2.0350 2.0362 3.7273 3.7299 4.4170 4.4195 4.6345 4.6355 7.1161 7.1162 7.3650 7.3650 18.0991 18.0995 18.9918 18.9918 21.6723 21.6729 23.8465 23.8494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5000 0.2998 ( 772 PWs) bands (ev): -4.0127 -4.0126 -0.6791 -0.6786 1.8347 1.8360 3.4782 3.4802 4.3794 4.3803 4.4129 4.4147 6.6194 6.6194 7.0063 7.0064 20.0109 20.0121 21.0475 21.0476 22.9798 22.9814 23.3204 23.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 776 PWs) bands (ev): -4.0774 -4.0774 -0.6540 -0.6540 1.0921 1.0921 3.0997 3.0997 5.4702 5.4702 5.6948 5.6948 7.8639 7.8639 7.9207 7.9207 15.5545 15.5545 17.1348 17.1348 18.0072 18.0072 21.2469 21.2469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0999 ( 768 PWs) bands (ev): -4.0263 -4.0263 -0.5562 -0.5562 1.2045 1.2045 3.2166 3.2166 5.1675 5.1675 5.3742 5.3742 7.4499 7.4499 7.6307 7.6307 16.2407 16.2407 17.7870 17.7870 18.7832 18.7832 21.8666 21.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1998 ( 768 PWs) bands (ev): -3.9062 -3.9062 -0.3086 -0.3086 1.4945 1.4945 3.5309 3.5309 4.5520 4.5520 4.6796 4.6796 6.5808 6.5808 6.9592 6.9592 17.9754 17.9754 19.4678 19.4678 20.7312 20.7312 23.5144 23.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2998 ( 764 PWs) bands (ev): -3.8037 -3.8037 -0.0704 -0.0704 1.7832 1.7832 3.8766 3.8766 4.1042 4.1042 4.1244 4.1244 5.8966 5.8966 6.3536 6.3536 20.0149 20.0149 21.5826 21.5826 23.0780 23.0780 23.8180 23.8180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0000-0.0000 ( 754 PWs) bands (ev): -9.1664 -9.1664 -1.0953 -1.0949 1.5914 1.5921 5.6815 5.6819 6.1036 6.1036 11.4743 11.4752 11.8936 11.8947 13.4408 13.4408 16.0394 16.0405 18.5770 18.5770 19.6400 19.6400 19.6702 19.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0000-0.0999 ( 753 PWs) bands (ev): -9.0426 -9.0426 -2.0834 -2.0833 2.7389 2.7395 5.8842 5.8847 6.2144 6.2145 10.6264 10.6265 11.9526 11.9529 12.8932 12.8932 16.2042 16.2054 19.2742 19.2742 19.4419 19.4438 20.0504 20.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0000-0.1998 ( 753 PWs) bands (ev): -8.7162 -8.7162 -3.4885 -3.4884 4.5610 4.5619 6.4980 6.4985 6.5170 6.5175 9.3563 9.3564 11.2092 11.2093 11.8743 11.8743 16.5790 16.5803 19.0708 19.0724 20.7256 20.7256 21.1052 21.1062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0000-0.2998 ( 752 PWs) bands (ev): -8.3762 -8.3762 -4.4204 -4.4203 6.0126 6.0146 6.7787 6.7787 7.3262 7.3292 8.5034 8.5043 9.9342 9.9344 11.1362 11.1362 16.9029 16.9044 18.7538 18.7554 22.0228 22.0228 22.2992 22.2993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 752 PWs) bands (ev): -8.7124 -8.7124 -0.8507 -0.8499 1.8605 1.8626 4.1665 4.1680 6.4278 6.4278 9.6914 9.6918 10.6350 10.6355 13.2859 13.2859 16.6046 16.6058 18.9446 18.9446 20.3804 20.3804 21.1214 21.1233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0999 ( 750 PWs) bands (ev): -8.5922 -8.5922 -1.7074 -1.7070 2.5231 2.5248 4.7180 4.7194 6.5243 6.5243 8.7047 8.7048 11.1624 11.1625 12.8918 12.8918 16.7301 16.7313 19.4255 19.4255 20.4782 20.4785 20.9306 20.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.1998 ( 762 PWs) bands (ev): -8.2772 -8.2772 -3.0198 -3.0196 3.3848 3.3860 6.1044 6.1063 6.7666 6.7667 7.4547 7.4556 11.0896 11.0896 12.1017 12.1017 17.1012 17.1022 20.4813 20.4814 20.5297 20.5305 20.9393 20.9397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.2998 ( 762 PWs) bands (ev): -7.9533 -7.9533 -3.9074 -3.9074 4.1503 4.1518 5.9348 5.9366 6.9970 6.9970 8.2520 8.2525 10.1233 10.1236 11.5085 11.5085 17.4797 17.4807 20.2333 20.2346 21.4351 21.4351 21.5313 21.5315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000-0.0000 ( 758 PWs) bands (ev): -8.0178 -8.0178 -0.8778 -0.8768 1.9326 1.9363 3.5217 3.5246 6.8840 6.8840 7.7433 7.7434 9.0910 9.0912 13.0101 13.0101 17.2315 17.2325 19.5043 19.5043 21.2663 21.2690 21.8134 21.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000-0.0999 ( 764 PWs) bands (ev): -7.9051 -7.9051 -1.3132 -1.3125 1.5407 1.5426 4.6738 4.6756 6.7006 6.7011 6.9554 6.9554 9.9497 9.9498 12.8170 12.8170 17.2881 17.2890 19.6907 19.6907 21.1205 21.1222 21.7196 21.7200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000-0.1998 ( 763 PWs) bands (ev): -7.6138 -7.6138 -2.3010 -2.3006 1.6477 1.6488 5.0486 5.0499 6.7751 6.7757 7.1289 7.1289 10.5986 10.5987 12.3872 12.3872 17.4700 17.4706 20.1532 20.1532 20.9272 20.9277 21.5617 21.5621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000-0.2998 ( 761 PWs) bands (ev): -7.3225 -7.3224 -3.0678 -3.0676 2.1777 2.1790 3.9226 3.9237 7.2845 7.2845 8.4601 8.4604 10.3070 10.3073 12.0405 12.0405 17.7083 17.7085 20.6046 20.6046 20.9354 20.9356 21.4253 21.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 772 PWs) bands (ev): -7.2521 -7.2521 -1.6244 -1.6240 2.2486 2.2509 4.0930 4.0957 6.0175 6.0183 7.3178 7.3178 7.6344 7.6345 12.6957 12.6957 17.8260 17.8267 20.1005 20.1005 21.6715 21.6746 22.5016 22.5037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0999 ( 765 PWs) bands (ev): -7.1528 -7.1528 -1.5663 -1.5658 1.2664 1.2677 4.7196 4.7219 5.5215 5.5230 7.3587 7.3587 8.7082 8.7082 12.6734 12.6734 17.8153 17.8159 20.0220 20.0220 21.6545 21.6583 22.0675 22.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.1998 ( 765 PWs) bands (ev): -6.9024 -6.9024 -1.6071 -1.6065 0.4072 0.4084 3.2809 3.2815 7.2777 7.2779 7.4537 7.4537 9.9374 9.9375 12.6146 12.6146 17.7239 17.7242 19.8880 19.8880 21.1608 21.1614 21.9365 21.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.2998 ( 767 PWs) bands (ev): -6.6635 -6.6635 -1.9474 -1.9470 0.5544 0.5557 2.0683 2.0692 7.5334 7.5334 8.6965 8.6967 10.4434 10.4437 12.5581 12.5581 17.5690 17.5691 19.8257 19.8257 20.8238 20.8241 22.0253 22.0254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 766 PWs) bands (ev): -6.8610 -6.8610 -2.1294 -2.1294 2.6910 2.6910 4.6918 4.6918 5.0635 5.0635 6.8728 6.8728 7.5057 7.5057 12.5469 12.5469 18.0993 18.0993 20.3874 20.3874 21.6466 21.6466 22.9755 22.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.0999 ( 772 PWs) bands (ev): -6.7724 -6.7724 -1.9687 -1.9687 1.6429 1.6429 3.9069 3.9069 5.8968 5.8968 7.5303 7.5303 8.0414 8.0414 12.5923 12.5923 18.0542 18.0542 20.1967 20.1967 21.7380 21.7380 22.2970 22.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.1998 ( 772 PWs) bands (ev): -6.5529 -6.5529 -1.5058 -1.5058 0.3247 0.3247 2.3404 2.3404 7.5859 7.5859 7.6144 7.6144 9.5538 9.5538 12.6980 12.6980 17.8237 17.8237 19.7944 19.7944 21.3342 21.3342 21.9695 21.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2998 ( 760 PWs) bands (ev): -6.3503 -6.3503 -0.8786 -0.8786 -0.4698 -0.4698 1.1224 1.1224 7.6331 7.6331 8.7969 8.7969 10.4955 10.4955 12.7867 12.7867 17.4440 17.4440 19.4941 19.4941 20.8767 20.8767 22.1876 22.1876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.0000 ( 756 PWs) bands (ev): -8.5389 -8.5389 -0.7834 -0.7826 1.9827 1.9850 4.3249 4.3264 5.6412 5.6421 9.6549 9.6553 10.3926 10.3939 12.4054 12.4066 17.6197 17.6211 18.3257 18.3269 21.2015 21.2039 21.8299 21.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.0999 ( 760 PWs) bands (ev): -8.4195 -8.4195 -1.5971 -1.5967 2.6020 2.6039 4.7461 4.7484 5.8537 5.8556 8.7132 8.7137 10.7431 10.7440 12.2094 12.2104 17.7107 17.7124 18.8921 18.8925 21.1455 21.1473 21.6359 21.6381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.1998 ( 763 PWs) bands (ev): -8.1068 -8.1068 -2.8750 -2.8748 3.4608 3.4623 5.4658 5.4687 6.6154 6.6202 7.5666 7.5692 10.3942 10.3951 11.8761 11.8770 17.9684 17.9702 20.0964 20.0971 21.1641 21.1650 21.3508 21.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.2998 ( 762 PWs) bands (ev): -7.7860 -7.7860 -3.7473 -3.7472 4.2482 4.2498 5.5990 5.6023 6.3633 6.3680 8.1767 8.1789 9.9948 9.9959 11.2032 11.2042 18.2430 18.2447 20.7493 20.7516 21.3206 21.3228 21.4650 21.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1000-0.0000 ( 768 PWs) bands (ev): -7.8478 -7.8478 -0.7714 -0.7704 2.0136 2.0174 3.6690 3.6720 6.1282 6.1294 7.7448 7.7449 9.0219 9.0227 12.1767 12.1774 18.1970 18.1979 18.6204 18.6228 22.0563 22.0605 22.5973 22.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1000-0.0999 ( 764 PWs) bands (ev): -7.7360 -7.7360 -1.1964 -1.1957 1.6792 1.6813 4.6440 4.6463 6.2634 6.2665 6.7874 6.7892 9.7745 9.7751 12.0061 12.0068 18.2250 18.2263 18.9482 18.9492 21.8516 21.8548 22.4114 22.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1000-0.1998 ( 758 PWs) bands (ev): -7.4474 -7.4473 -2.1594 -2.1591 1.7998 1.8010 5.0749 5.0770 6.0106 6.0128 7.1526 7.1533 10.2822 10.2830 11.7269 11.7276 18.3466 18.3482 19.6949 19.6954 21.3728 21.3744 22.1208 22.1218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1000-0.2998 ( 768 PWs) bands (ev): -7.1595 -7.1594 -2.9107 -2.9105 2.3315 2.3328 4.0103 4.0115 6.3249 6.3261 8.3032 8.3041 10.2161 10.2168 11.5087 11.5094 18.4548 18.4562 20.3334 20.3340 21.0121 21.0138 22.0293 22.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1000-0.0000 ( 771 PWs) bands (ev): -7.0874 -7.0874 -1.4689 -1.4685 2.2769 2.2793 4.2143 4.2171 6.0252 6.0264 6.6268 6.6275 7.6633 7.6638 11.8829 11.8834 18.7421 18.7438 19.1401 19.1415 22.1670 22.1692 23.3391 23.3423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1000-0.0999 ( 767 PWs) bands (ev): -6.9892 -6.9891 -1.4137 -1.4132 1.3751 1.3765 4.7732 4.7760 5.4784 5.4804 6.7407 6.7416 8.6363 8.6367 11.8708 11.8713 18.6174 18.6189 19.2207 19.2218 22.0406 22.0430 22.8611 22.8637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1000-0.1998 ( 765 PWs) bands (ev): -6.7418 -6.7418 -1.4596 -1.4590 0.5625 0.5637 3.3946 3.3953 6.4297 6.4302 7.4725 7.4728 9.7418 9.7423 11.8483 11.8488 18.4291 18.4303 19.4083 19.4089 21.7051 21.7072 22.1740 22.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1000-0.2998 ( 763 PWs) bands (ev): -6.5064 -6.5064 -1.7935 -1.7931 0.7195 0.7209 2.2005 2.2015 6.6738 6.6746 8.4955 8.4961 10.2386 10.2389 11.8646 11.8651 18.2890 18.2900 19.6111 19.6120 21.1024 21.1028 22.4024 22.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1000 0.0000 ( 776 PWs) bands (ev): -6.7001 -6.7000 -1.9593 -1.9593 2.6917 2.6922 4.7929 4.7931 5.1073 5.1074 6.8224 6.8235 6.9415 6.9419 11.7350 11.7354 18.9913 18.9944 19.4454 19.4459 22.0147 22.0163 23.7359 23.7391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1000-0.0999 ( 770 PWs) bands (ev): -6.6126 -6.6125 -1.7994 -1.7994 1.7251 1.7254 4.0064 4.0064 5.8058 5.8062 6.9264 6.9275 8.0095 8.0098 11.8037 11.8041 18.7831 18.7850 19.3935 19.3940 21.9123 21.9137 23.1322 23.1351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1000-0.1998 ( 762 PWs) bands (ev): -6.3962 -6.3962 -1.3393 -1.3392 0.4550 0.4552 2.4756 2.4756 6.6768 6.6773 7.6767 7.6767 9.3690 9.3693 11.9506 11.9510 18.3467 18.3477 19.3911 19.3917 21.9110 21.9119 22.0637 22.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1000-0.2998 ( 770 PWs) bands (ev): -6.1969 -6.1969 -0.7174 -0.7173 -0.3198 -0.3196 1.2755 1.2757 6.8324 6.8332 8.5884 8.5889 10.1922 10.1925 12.0435 12.0439 18.1460 18.1468 19.3447 19.3457 21.2479 21.2481 22.4158 22.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2000-0.0000 ( 765 PWs) bands (ev): -7.3441 -7.3441 -0.5453 -0.5443 2.1444 2.1481 4.0916 4.0950 4.7516 4.7535 7.6647 7.6648 8.7599 8.7615 10.4209 10.4223 17.4889 17.4891 20.1250 20.1287 22.5673 22.5708 23.8244 23.8277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2000-0.0999 ( 767 PWs) bands (ev): -7.2355 -7.2355 -0.9140 -0.9132 2.0256 2.0284 3.9895 3.9922 5.6212 5.6237 6.8951 6.8964 9.1971 9.1984 10.3242 10.3253 17.9866 17.9868 20.2020 20.2056 22.1544 22.1569 23.4370 23.4397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2000-0.1998 ( 766 PWs) bands (ev): -6.9561 -6.9561 -1.7686 -1.7682 2.2063 2.2082 4.0925 4.0945 5.5213 5.5236 7.0511 7.0526 9.3369 9.3378 10.4624 10.4629 19.0121 19.0128 20.2561 20.2582 21.7107 21.7131 22.5567 22.5595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2000-0.2998 ( 769 PWs) bands (ev): -6.6797 -6.6796 -2.4578 -2.4576 2.7522 2.7539 3.8948 3.8967 4.8840 4.8871 7.3951 7.3965 9.7761 9.7767 10.5442 10.5448 19.5672 19.5679 20.0705 20.0709 21.4496 21.4506 22.8554 22.8564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.0000 ( 774 PWs) bands (ev): -6.6013 -6.6013 -1.0264 -1.0259 2.1702 2.1724 4.5530 4.5563 5.2620 5.2649 6.0815 6.0820 7.7184 7.7195 10.2042 10.2051 17.6834 17.6838 20.3868 20.3908 21.8098 21.8104 23.4960 23.4976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.0999 ( 772 PWs) bands (ev): -6.5067 -6.5067 -0.9816 -0.9810 1.6035 1.6054 4.4626 4.4655 5.1747 5.1778 6.1720 6.1730 8.3597 8.3607 10.2077 10.2085 17.7676 17.7679 20.5276 20.5316 21.4061 21.4064 23.8423 23.8460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.1998 ( 766 PWs) bands (ev): -6.2694 -6.2694 -1.0436 -1.0429 0.9989 1.0004 3.6612 3.6624 4.8076 4.8093 7.2303 7.2310 9.1177 9.1186 10.2594 10.2602 18.1586 18.1593 20.6187 20.6212 21.3571 21.3577 22.9005 22.9021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.2998 ( 765 PWs) bands (ev): -6.0455 -6.0454 -1.3520 -1.3516 1.1988 1.2002 2.5594 2.5604 4.9318 4.9334 7.7332 7.7343 9.5254 9.5260 10.4116 10.4123 18.9279 18.9290 20.0315 20.0318 21.8408 21.8425 22.6525 22.6537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2000 0.0000 ( 778 PWs) bands (ev): -6.2266 -6.2266 -1.4557 -1.4556 2.4728 2.4738 5.0566 5.0573 5.1479 5.1481 5.5947 5.5955 7.1322 7.1330 10.0772 10.0779 17.8932 17.8936 20.5285 20.5319 21.2930 21.2944 23.3040 23.3057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2000-0.0999 ( 772 PWs) bands (ev): -6.1427 -6.1427 -1.2986 -1.2986 1.8407 1.8415 4.2559 4.2559 4.9508 4.9519 6.3760 6.3761 7.8264 7.8270 10.2116 10.2123 17.6988 17.6988 20.7103 20.7138 21.0176 21.0185 23.8091 23.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2000-0.1998 ( 766 PWs) bands (ev): -5.9362 -5.9362 -0.8483 -0.8482 0.7893 0.7900 2.8612 2.8613 5.0254 5.0268 7.3842 7.3848 8.7084 8.7089 10.4193 10.4200 17.7753 17.7759 20.7724 20.7751 21.1610 21.1614 23.1509 23.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2000-0.2998 ( 766 PWs) bands (ev): -5.7474 -5.7473 -0.2461 -0.2459 0.0971 0.0977 1.7283 1.7285 5.1283 5.1298 7.9147 7.9158 9.2938 9.2944 10.4078 10.4084 18.6670 18.6685 20.0907 20.0907 22.1656 22.1680 22.2909 22.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3000-0.0000 ( 770 PWs) bands (ev): -5.8281 -5.8280 -0.4738 -0.4733 1.4770 1.4785 4.7045 4.7080 4.9943 4.9989 5.7629 5.7645 7.7169 7.7187 8.7207 8.7223 16.5669 16.5673 19.7926 19.7948 20.2616 20.2622 23.0898 23.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3000-0.0999 ( 771 PWs) bands (ev): -5.7408 -5.7408 -0.4502 -0.4496 1.4624 1.4643 3.7578 3.7597 5.1328 5.1344 6.1628 6.1639 7.7766 7.7780 8.7648 8.7660 16.8808 16.8815 19.8526 19.8546 20.6764 20.6786 23.8905 23.8932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3000-0.1998 ( 772 PWs) bands (ev): -5.5243 -5.5242 -0.5138 -0.5132 1.4985 1.5008 3.1302 3.1324 4.3102 4.3116 6.5406 6.5415 8.0301 8.0310 8.9133 8.9141 17.6714 17.6728 20.6041 20.6048 21.7717 21.7751 23.4041 23.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3000-0.2998 ( 770 PWs) bands (ev): -5.3236 -5.3235 -0.7286 -0.7282 1.8525 1.8543 2.7071 2.7090 3.7030 3.7058 6.4249 6.4261 8.3485 8.3493 8.9826 8.9833 18.9645 18.9668 20.9914 20.9928 22.5576 22.5607 22.9602 22.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3000 0.0000 ( 776 PWs) bands (ev): -5.4795 -5.4794 -0.6452 -0.6451 1.4738 1.4747 4.8399 4.8399 5.0561 5.0604 5.4337 5.4369 7.3992 7.4005 8.6743 8.6755 16.5549 16.5555 19.4871 19.4894 19.7000 19.7005 22.6627 22.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3000-0.0999 ( 768 PWs) bands (ev): -5.4027 -5.4027 -0.4946 -0.4945 1.3570 1.3582 4.2078 4.2098 4.4076 4.4077 6.2413 6.2421 7.3067 7.3075 8.9394 8.9402 16.6012 16.6021 19.7760 19.7763 20.2331 20.2359 23.5582 23.5583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3000-0.1998 ( 768 PWs) bands (ev): -5.2156 -5.2155 -0.0674 -0.0672 0.9760 0.9773 3.4035 3.4037 3.6415 3.6438 6.7320 6.7331 7.4781 7.4786 9.0225 9.0231 17.3206 17.3220 20.5988 20.5988 21.5696 21.5735 23.8250 23.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3000-0.2998 ( 766 PWs) bands (ev): -5.0471 -5.0470 0.4855 0.4858 0.5809 0.5822 2.4513 2.4517 3.5095 3.5119 6.8104 6.8118 7.9142 7.9149 8.6723 8.6730 18.8549 18.8576 21.3623 21.3625 22.3113 22.3119 22.9431 22.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4000 0.0000 ( 760 PWs) bands (ev): -4.5921 -4.5920 0.0767 0.0771 0.3812 0.3813 3.8783 3.8784 5.2592 5.2625 5.6652 5.6681 7.6764 7.6780 8.0826 8.0843 15.7567 15.7577 17.8449 17.8465 18.4669 18.4671 21.6319 21.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4000-0.0999 ( 764 PWs) bands (ev): -4.5284 -4.5283 0.1376 0.1382 0.5167 0.5168 3.8783 3.8784 4.5532 4.5548 5.9037 5.9049 7.0711 7.0717 8.1981 8.1986 16.1722 16.1734 18.6119 18.6137 19.0103 19.0103 22.3526 22.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4000-0.1998 ( 768 PWs) bands (ev): -4.3759 -4.3758 0.2762 0.2771 0.8890 0.8892 3.6727 3.6748 3.7296 3.7297 5.7434 5.7447 6.4636 6.4638 7.8221 7.8224 17.5308 17.5325 20.3734 20.3761 20.5794 20.5795 24.1511 24.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4000-0.2998 ( 772 PWs) bands (ev): -4.2425 -4.2423 0.3835 0.3848 1.3244 1.3247 3.1516 3.1542 3.3356 3.3359 5.4574 5.4589 6.5084 6.5087 7.1675 7.1679 19.4552 19.4582 22.1219 22.1254 22.7393 22.7399 22.8838 22.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 13.9925 ev ! total energy = -51.65121661 Ry Harris-Foulkes estimate = -51.65121657 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.89577836 Ry hartree contribution = 5.52473724 Ry xc contribution = -18.26424799 Ry ewald contribution = -51.80748422 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BC2N.save init_run : 6.22s CPU 18.11s WALL ( 1 calls) electrons : 59.59s CPU 62.61s WALL ( 1 calls) Called by init_run: wfcinit : 2.05s CPU 4.28s WALL ( 1 calls) potinit : 0.20s CPU 1.71s WALL ( 1 calls) Called by electrons: c_bands : 51.57s CPU 52.49s WALL ( 11 calls) sum_band : 7.57s CPU 7.98s WALL ( 11 calls) v_of_rho : 0.10s CPU 1.06s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.61s WALL ( 12 calls) newd : 0.29s CPU 0.66s WALL ( 12 calls) mix_rho : 0.09s CPU 1.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.20s WALL ( 3312 calls) cegterg : 49.67s CPU 50.09s WALL ( 1584 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.57s WALL ( 1584 calls) addusdens : 0.06s CPU 0.09s WALL ( 11 calls) Called by *egterg: h_psi : 29.27s CPU 31.35s WALL ( 5148 calls) s_psi : 0.81s CPU 1.46s WALL ( 5148 calls) g_psi : 0.03s CPU 0.11s WALL ( 3420 calls) cdiaghg : 9.60s CPU 10.35s WALL ( 5004 calls) cegterg:over : 4.13s CPU 3.38s WALL ( 3420 calls) cegterg:upda : 0.16s CPU 0.22s WALL ( 3420 calls) cegterg:last : 0.04s CPU 0.12s WALL ( 1584 calls) Called by h_psi: h_psi:vloc : 23.86s CPU 25.69s WALL ( 5148 calls) h_psi:vnl : 5.39s CPU 5.63s WALL ( 5148 calls) add_vuspsi : 0.25s CPU 1.04s WALL ( 5148 calls) General routines calbec : 7.33s CPU 6.19s WALL ( 6732 calls) fft : 0.35s CPU 1.73s WALL ( 356 calls) ffts : 0.03s CPU 0.12s WALL ( 92 calls) fftw : 27.98s CPU 29.67s WALL ( 457568 calls) interpolate : 0.05s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 21.15s CPU 22.91s WALL ( 458016 calls) PWSCF : 1m16.07s CPU 1m53.28s WALL This run was terminated on: 23:39: 0 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=