Program PWSCF v.5.1.1 starts on 9Oct2015 at 16:26:42 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 2 318 114 22 Max 13 7 3 323 139 27 Sum 593 319 101 15347 6031 1149 bravais-lattice index = 14 lattice parameter (alat) = 4.7289 a.u. unit-cell volume = 153.1348 (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)= 4.728850 celldm(2)= 1.010230 celldm(3)= 1.433464 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 1.010230 0.000000 ) a(3) = ( 0.000000 0.000000 1.433464 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.989873 -0.000000 ) b(3) = ( 0.000000 0.000000 0.697611 ) 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 0.0996587), wk = 0.0028571 k( 3) = ( 0.0000000 0.0000000 0.1993174), wk = 0.0028571 k( 4) = ( 0.0000000 0.0000000 0.2989761), wk = 0.0028571 k( 5) = ( 0.0000000 0.0989873 -0.0000000), wk = 0.0028571 k( 6) = ( 0.0000000 0.0989873 0.0996587), wk = 0.0057143 k( 7) = ( 0.0000000 0.0989873 0.1993174), wk = 0.0057143 k( 8) = ( 0.0000000 0.0989873 0.2989761), wk = 0.0057143 k( 9) = ( 0.0000000 0.1979747 -0.0000000), wk = 0.0028571 k( 10) = ( 0.0000000 0.1979747 0.0996587), wk = 0.0057143 k( 11) = ( 0.0000000 0.1979747 0.1993174), wk = 0.0057143 k( 12) = ( 0.0000000 0.1979747 0.2989761), wk = 0.0057143 k( 13) = ( 0.0000000 0.2969620 -0.0000000), wk = 0.0028571 k( 14) = ( 0.0000000 0.2969620 0.0996587), wk = 0.0057143 k( 15) = ( 0.0000000 0.2969620 0.1993174), wk = 0.0057143 k( 16) = ( 0.0000000 0.2969620 0.2989761), wk = 0.0057143 k( 17) = ( 0.0000000 0.3959494 -0.0000000), wk = 0.0028571 k( 18) = ( 0.0000000 0.3959494 0.0996587), wk = 0.0057143 k( 19) = ( 0.0000000 0.3959494 0.1993174), wk = 0.0057143 k( 20) = ( 0.0000000 0.3959494 0.2989761), wk = 0.0057143 k( 21) = ( 0.0000000 -0.4949367 0.0000000), wk = 0.0014286 k( 22) = ( 0.0000000 -0.4949367 0.0996587), wk = 0.0028571 k( 23) = ( 0.0000000 -0.4949367 0.1993174), wk = 0.0028571 k( 24) = ( 0.0000000 -0.4949367 0.2989761), wk = 0.0028571 k( 25) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 26) = ( 0.1000000 -0.0000000 0.0996587), wk = 0.0057143 k( 27) = ( 0.1000000 -0.0000000 0.1993174), wk = 0.0057143 k( 28) = ( 0.1000000 -0.0000000 0.2989761), wk = 0.0057143 k( 29) = ( 0.1000000 0.0989873 -0.0000000), wk = 0.0057143 k( 30) = ( 0.1000000 0.0989873 0.0996587), wk = 0.0114286 k( 31) = ( 0.1000000 0.0989873 0.1993174), wk = 0.0114286 k( 32) = ( 0.1000000 0.0989873 0.2989761), wk = 0.0114286 k( 33) = ( 0.1000000 0.1979747 -0.0000000), wk = 0.0057143 k( 34) = ( 0.1000000 0.1979747 0.0996587), wk = 0.0114286 k( 35) = ( 0.1000000 0.1979747 0.1993174), wk = 0.0114286 k( 36) = ( 0.1000000 0.1979747 0.2989761), wk = 0.0114286 k( 37) = ( 0.1000000 0.2969620 -0.0000000), wk = 0.0057143 k( 38) = ( 0.1000000 0.2969620 0.0996587), wk = 0.0114286 k( 39) = ( 0.1000000 0.2969620 0.1993174), wk = 0.0114286 k( 40) = ( 0.1000000 0.2969620 0.2989761), wk = 0.0114286 k( 41) = ( 0.1000000 0.3959494 -0.0000000), wk = 0.0057143 k( 42) = ( 0.1000000 0.3959494 0.0996587), wk = 0.0114286 k( 43) = ( 0.1000000 0.3959494 0.1993174), wk = 0.0114286 k( 44) = ( 0.1000000 0.3959494 0.2989761), wk = 0.0114286 k( 45) = ( 0.1000000 -0.4949367 0.0000000), wk = 0.0028571 k( 46) = ( 0.1000000 -0.4949367 0.0996587), wk = 0.0057143 k( 47) = ( 0.1000000 -0.4949367 0.1993174), wk = 0.0057143 k( 48) = ( 0.1000000 -0.4949367 0.2989761), wk = 0.0057143 k( 49) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 50) = ( 0.2000000 -0.0000000 0.0996587), wk = 0.0057143 k( 51) = ( 0.2000000 -0.0000000 0.1993174), wk = 0.0057143 k( 52) = ( 0.2000000 -0.0000000 0.2989761), wk = 0.0057143 k( 53) = ( 0.2000000 0.0989873 -0.0000000), wk = 0.0057143 k( 54) = ( 0.2000000 0.0989873 0.0996587), wk = 0.0114286 k( 55) = ( 0.2000000 0.0989873 0.1993174), wk = 0.0114286 k( 56) = ( 0.2000000 0.0989873 0.2989761), wk = 0.0114286 k( 57) = ( 0.2000000 0.1979747 -0.0000000), wk = 0.0057143 k( 58) = ( 0.2000000 0.1979747 0.0996587), wk = 0.0114286 k( 59) = ( 0.2000000 0.1979747 0.1993174), wk = 0.0114286 k( 60) = ( 0.2000000 0.1979747 0.2989761), wk = 0.0114286 k( 61) = ( 0.2000000 0.2969620 -0.0000000), wk = 0.0057143 k( 62) = ( 0.2000000 0.2969620 0.0996587), wk = 0.0114286 k( 63) = ( 0.2000000 0.2969620 0.1993174), wk = 0.0114286 k( 64) = ( 0.2000000 0.2969620 0.2989761), wk = 0.0114286 k( 65) = ( 0.2000000 0.3959494 -0.0000000), wk = 0.0057143 k( 66) = ( 0.2000000 0.3959494 0.0996587), wk = 0.0114286 k( 67) = ( 0.2000000 0.3959494 0.1993174), wk = 0.0114286 k( 68) = ( 0.2000000 0.3959494 0.2989761), wk = 0.0114286 k( 69) = ( 0.2000000 -0.4949367 0.0000000), wk = 0.0028571 k( 70) = ( 0.2000000 -0.4949367 0.0996587), wk = 0.0057143 k( 71) = ( 0.2000000 -0.4949367 0.1993174), wk = 0.0057143 k( 72) = ( 0.2000000 -0.4949367 0.2989761), wk = 0.0057143 k( 73) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 74) = ( 0.3000000 -0.0000000 0.0996587), wk = 0.0057143 k( 75) = ( 0.3000000 -0.0000000 0.1993174), wk = 0.0057143 k( 76) = ( 0.3000000 -0.0000000 0.2989761), wk = 0.0057143 k( 77) = ( 0.3000000 0.0989873 -0.0000000), wk = 0.0057143 k( 78) = ( 0.3000000 0.0989873 0.0996587), wk = 0.0114286 k( 79) = ( 0.3000000 0.0989873 0.1993174), wk = 0.0114286 k( 80) = ( 0.3000000 0.0989873 0.2989761), wk = 0.0114286 k( 81) = ( 0.3000000 0.1979747 -0.0000000), wk = 0.0057143 k( 82) = ( 0.3000000 0.1979747 0.0996587), wk = 0.0114286 k( 83) = ( 0.3000000 0.1979747 0.1993174), wk = 0.0114286 k( 84) = ( 0.3000000 0.1979747 0.2989761), wk = 0.0114286 k( 85) = ( 0.3000000 0.2969620 -0.0000000), wk = 0.0057143 k( 86) = ( 0.3000000 0.2969620 0.0996587), wk = 0.0114286 k( 87) = ( 0.3000000 0.2969620 0.1993174), wk = 0.0114286 k( 88) = ( 0.3000000 0.2969620 0.2989761), wk = 0.0114286 k( 89) = ( 0.3000000 0.3959494 -0.0000000), wk = 0.0057143 k( 90) = ( 0.3000000 0.3959494 0.0996587), wk = 0.0114286 k( 91) = ( 0.3000000 0.3959494 0.1993174), wk = 0.0114286 k( 92) = ( 0.3000000 0.3959494 0.2989761), wk = 0.0114286 k( 93) = ( 0.3000000 -0.4949367 0.0000000), wk = 0.0028571 k( 94) = ( 0.3000000 -0.4949367 0.0996587), wk = 0.0057143 k( 95) = ( 0.3000000 -0.4949367 0.1993174), wk = 0.0057143 k( 96) = ( 0.3000000 -0.4949367 0.2989761), wk = 0.0057143 k( 97) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0028571 k( 98) = ( 0.4000000 -0.0000000 0.0996587), wk = 0.0057143 k( 99) = ( 0.4000000 -0.0000000 0.1993174), wk = 0.0057143 k( 100) = ( 0.4000000 -0.0000000 0.2989761), wk = 0.0057143 k( 101) = ( 0.4000000 0.0989873 -0.0000000), wk = 0.0057143 k( 102) = ( 0.4000000 0.0989873 0.0996587), wk = 0.0114286 k( 103) = ( 0.4000000 0.0989873 0.1993174), wk = 0.0114286 k( 104) = ( 0.4000000 0.0989873 0.2989761), wk = 0.0114286 k( 105) = ( 0.4000000 0.1979747 -0.0000000), wk = 0.0057143 k( 106) = ( 0.4000000 0.1979747 0.0996587), wk = 0.0114286 k( 107) = ( 0.4000000 0.1979747 0.1993174), wk = 0.0114286 k( 108) = ( 0.4000000 0.1979747 0.2989761), wk = 0.0114286 k( 109) = ( 0.4000000 0.2969620 -0.0000000), wk = 0.0057143 k( 110) = ( 0.4000000 0.2969620 0.0996587), wk = 0.0114286 k( 111) = ( 0.4000000 0.2969620 0.1993174), wk = 0.0114286 k( 112) = ( 0.4000000 0.2969620 0.2989761), wk = 0.0114286 k( 113) = ( 0.4000000 0.3959494 -0.0000000), wk = 0.0057143 k( 114) = ( 0.4000000 0.3959494 0.0996587), wk = 0.0114286 k( 115) = ( 0.4000000 0.3959494 0.1993174), wk = 0.0114286 k( 116) = ( 0.4000000 0.3959494 0.2989761), wk = 0.0114286 k( 117) = ( 0.4000000 -0.4949367 0.0000000), wk = 0.0028571 k( 118) = ( 0.4000000 -0.4949367 0.0996587), wk = 0.0057143 k( 119) = ( 0.4000000 -0.4949367 0.1993174), wk = 0.0057143 k( 120) = ( 0.4000000 -0.4949367 0.2989761), wk = 0.0057143 k( 121) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0014286 k( 122) = ( -0.5000000 0.0000000 0.0996587), wk = 0.0028571 k( 123) = ( -0.5000000 0.0000000 0.1993174), wk = 0.0028571 k( 124) = ( -0.5000000 0.0000000 0.2989761), wk = 0.0028571 k( 125) = ( -0.5000000 0.0989873 0.0000000), wk = 0.0028571 k( 126) = ( -0.5000000 0.0989873 0.0996587), wk = 0.0057143 k( 127) = ( -0.5000000 0.0989873 0.1993174), wk = 0.0057143 k( 128) = ( -0.5000000 0.0989873 0.2989761), wk = 0.0057143 k( 129) = ( -0.5000000 0.1979747 0.0000000), wk = 0.0028571 k( 130) = ( -0.5000000 0.1979747 0.0996587), wk = 0.0057143 k( 131) = ( -0.5000000 0.1979747 0.1993174), wk = 0.0057143 k( 132) = ( -0.5000000 0.1979747 0.2989761), wk = 0.0057143 k( 133) = ( -0.5000000 0.2969620 0.0000000), wk = 0.0028571 k( 134) = ( -0.5000000 0.2969620 0.0996587), wk = 0.0057143 k( 135) = ( -0.5000000 0.2969620 0.1993174), wk = 0.0057143 k( 136) = ( -0.5000000 0.2969620 0.2989761), wk = 0.0057143 k( 137) = ( -0.5000000 0.3959494 0.0000000), wk = 0.0028571 k( 138) = ( -0.5000000 0.3959494 0.0996587), wk = 0.0057143 k( 139) = ( -0.5000000 0.3959494 0.1993174), wk = 0.0057143 k( 140) = ( -0.5000000 0.3959494 0.2989761), wk = 0.0057143 k( 141) = ( -0.5000000 -0.4949367 0.0000000), wk = 0.0014286 k( 142) = ( -0.5000000 -0.4949367 0.0996587), wk = 0.0028571 k( 143) = ( -0.5000000 -0.4949367 0.1993174), wk = 0.0028571 k( 144) = ( -0.5000000 -0.4949367 0.2989761), wk = 0.0028571 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 0.0000000 0.0000000), wk = 0.0028571 k( 26) = ( 0.1000000 0.0000000 0.1428571), wk = 0.0057143 k( 27) = ( 0.1000000 0.0000000 0.2857143), wk = 0.0057143 k( 28) = ( 0.1000000 0.0000000 0.4285714), wk = 0.0057143 k( 29) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0057143 k( 30) = ( 0.1000000 0.1000000 0.1428571), wk = 0.0114286 k( 31) = ( 0.1000000 0.1000000 0.2857143), wk = 0.0114286 k( 32) = ( 0.1000000 0.1000000 0.4285714), wk = 0.0114286 k( 33) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0057143 k( 34) = ( 0.1000000 0.2000000 0.1428571), wk = 0.0114286 k( 35) = ( 0.1000000 0.2000000 0.2857143), wk = 0.0114286 k( 36) = ( 0.1000000 0.2000000 0.4285714), wk = 0.0114286 k( 37) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0057143 k( 38) = ( 0.1000000 0.3000000 0.1428571), wk = 0.0114286 k( 39) = ( 0.1000000 0.3000000 0.2857143), wk = 0.0114286 k( 40) = ( 0.1000000 0.3000000 0.4285714), wk = 0.0114286 k( 41) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0057143 k( 42) = ( 0.1000000 0.4000000 0.1428571), wk = 0.0114286 k( 43) = ( 0.1000000 0.4000000 0.2857143), wk = 0.0114286 k( 44) = ( 0.1000000 0.4000000 0.4285714), wk = 0.0114286 k( 45) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0028571 k( 46) = ( 0.1000000 -0.5000000 0.1428571), wk = 0.0057143 k( 47) = ( 0.1000000 -0.5000000 0.2857143), wk = 0.0057143 k( 48) = ( 0.1000000 -0.5000000 0.4285714), wk = 0.0057143 k( 49) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0028571 k( 50) = ( 0.2000000 0.0000000 0.1428571), wk = 0.0057143 k( 51) = ( 0.2000000 0.0000000 0.2857143), wk = 0.0057143 k( 52) = ( 0.2000000 0.0000000 0.4285714), wk = 0.0057143 k( 53) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0057143 k( 54) = ( 0.2000000 0.1000000 0.1428571), wk = 0.0114286 k( 55) = ( 0.2000000 0.1000000 0.2857143), wk = 0.0114286 k( 56) = ( 0.2000000 0.1000000 0.4285714), wk = 0.0114286 k( 57) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0057143 k( 58) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0114286 k( 59) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0114286 k( 60) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0114286 k( 61) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0057143 k( 62) = ( 0.2000000 0.3000000 0.1428571), wk = 0.0114286 k( 63) = ( 0.2000000 0.3000000 0.2857143), wk = 0.0114286 k( 64) = ( 0.2000000 0.3000000 0.4285714), wk = 0.0114286 k( 65) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0057143 k( 66) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0114286 k( 67) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0114286 k( 68) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0114286 k( 69) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0028571 k( 70) = ( 0.2000000 -0.5000000 0.1428571), wk = 0.0057143 k( 71) = ( 0.2000000 -0.5000000 0.2857143), wk = 0.0057143 k( 72) = ( 0.2000000 -0.5000000 0.4285714), wk = 0.0057143 k( 73) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0028571 k( 74) = ( 0.3000000 0.0000000 0.1428571), wk = 0.0057143 k( 75) = ( 0.3000000 0.0000000 0.2857143), wk = 0.0057143 k( 76) = ( 0.3000000 0.0000000 0.4285714), wk = 0.0057143 k( 77) = ( 0.3000000 0.1000000 0.0000000), wk = 0.0057143 k( 78) = ( 0.3000000 0.1000000 0.1428571), wk = 0.0114286 k( 79) = ( 0.3000000 0.1000000 0.2857143), wk = 0.0114286 k( 80) = ( 0.3000000 0.1000000 0.4285714), wk = 0.0114286 k( 81) = ( 0.3000000 0.2000000 0.0000000), wk = 0.0057143 k( 82) = ( 0.3000000 0.2000000 0.1428571), wk = 0.0114286 k( 83) = ( 0.3000000 0.2000000 0.2857143), wk = 0.0114286 k( 84) = ( 0.3000000 0.2000000 0.4285714), wk = 0.0114286 k( 85) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0057143 k( 86) = ( 0.3000000 0.3000000 0.1428571), wk = 0.0114286 k( 87) = ( 0.3000000 0.3000000 0.2857143), wk = 0.0114286 k( 88) = ( 0.3000000 0.3000000 0.4285714), wk = 0.0114286 k( 89) = ( 0.3000000 0.4000000 0.0000000), wk = 0.0057143 k( 90) = ( 0.3000000 0.4000000 0.1428571), wk = 0.0114286 k( 91) = ( 0.3000000 0.4000000 0.2857143), wk = 0.0114286 k( 92) = ( 0.3000000 0.4000000 0.4285714), wk = 0.0114286 k( 93) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0028571 k( 94) = ( 0.3000000 -0.5000000 0.1428571), wk = 0.0057143 k( 95) = ( 0.3000000 -0.5000000 0.2857143), wk = 0.0057143 k( 96) = ( 0.3000000 -0.5000000 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) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0057143 k( 102) = ( 0.4000000 0.1000000 0.1428571), wk = 0.0114286 k( 103) = ( 0.4000000 0.1000000 0.2857143), wk = 0.0114286 k( 104) = ( 0.4000000 0.1000000 0.4285714), wk = 0.0114286 k( 105) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0057143 k( 106) = ( 0.4000000 0.2000000 0.1428571), wk = 0.0114286 k( 107) = ( 0.4000000 0.2000000 0.2857143), wk = 0.0114286 k( 108) = ( 0.4000000 0.2000000 0.4285714), wk = 0.0114286 k( 109) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0057143 k( 110) = ( 0.4000000 0.3000000 0.1428571), wk = 0.0114286 k( 111) = ( 0.4000000 0.3000000 0.2857143), wk = 0.0114286 k( 112) = ( 0.4000000 0.3000000 0.4285714), wk = 0.0114286 k( 113) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0057143 k( 114) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0114286 k( 115) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0114286 k( 116) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0114286 k( 117) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0028571 k( 118) = ( 0.4000000 -0.5000000 0.1428571), wk = 0.0057143 k( 119) = ( 0.4000000 -0.5000000 0.2857143), wk = 0.0057143 k( 120) = ( 0.4000000 -0.5000000 0.4285714), wk = 0.0057143 k( 121) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0014286 k( 122) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0028571 k( 123) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0028571 k( 124) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0028571 k( 125) = ( -0.5000000 0.1000000 0.0000000), wk = 0.0028571 k( 126) = ( -0.5000000 0.1000000 0.1428571), wk = 0.0057143 k( 127) = ( -0.5000000 0.1000000 0.2857143), wk = 0.0057143 k( 128) = ( -0.5000000 0.1000000 0.4285714), wk = 0.0057143 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) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0028571 k( 134) = ( -0.5000000 0.3000000 0.1428571), wk = 0.0057143 k( 135) = ( -0.5000000 0.3000000 0.2857143), wk = 0.0057143 k( 136) = ( -0.5000000 0.3000000 0.4285714), wk = 0.0057143 k( 137) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0028571 k( 138) = ( -0.5000000 0.4000000 0.1428571), wk = 0.0057143 k( 139) = ( -0.5000000 0.4000000 0.2857143), wk = 0.0057143 k( 140) = ( -0.5000000 0.4000000 0.4285714), wk = 0.0057143 k( 141) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014286 k( 142) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0028571 k( 143) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0028571 k( 144) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0028571 Dense grid: 15347 G-vectors FFT dimensions: ( 27, 27, 40) Smooth grid: 6031 G-vectors FFT dimensions: ( 20, 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 ( 320) G-vector shells 0.00 Mb ( 166) 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 55.2 secs per-process dynamical memory: 18.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 65.9 secs total energy = -51.66192595 Ry Harris-Foulkes estimate = -51.79609770 Ry estimated scf accuracy < 0.41085926 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 1.0 total cpu time spent up to now is 70.3 secs total energy = -51.64845212 Ry Harris-Foulkes estimate = -51.68515939 Ry estimated scf accuracy < 0.10276642 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 2.5 total cpu time spent up to now is 75.5 secs total energy = -51.65216646 Ry Harris-Foulkes estimate = -51.65756357 Ry estimated scf accuracy < 0.01653896 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.9 total cpu time spent up to now is 80.8 secs total energy = -51.65389346 Ry Harris-Foulkes estimate = -51.65422473 Ry estimated scf accuracy < 0.00093798 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.86E-06, avg # of iterations = 3.5 total cpu time spent up to now is 86.9 secs total energy = -51.65406593 Ry Harris-Foulkes estimate = -51.65403430 Ry estimated scf accuracy < 0.00015002 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-07, avg # of iterations = 1.1 total cpu time spent up to now is 90.9 secs total energy = -51.65407537 Ry Harris-Foulkes estimate = -51.65407278 Ry estimated scf accuracy < 0.00003008 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 96.0 secs total energy = -51.65407754 Ry Harris-Foulkes estimate = -51.65408114 Ry estimated scf accuracy < 0.00000656 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 2.1 total cpu time spent up to now is 101.4 secs total energy = -51.65407901 Ry Harris-Foulkes estimate = -51.65408113 Ry estimated scf accuracy < 0.00000395 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 106.7 secs total energy = -51.65408014 Ry Harris-Foulkes estimate = -51.65408030 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 111.9 secs total energy = -51.65408032 Ry Harris-Foulkes estimate = -51.65408030 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 116.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 733 PWs) bands (ev): -9.2331 -9.2331 -1.1549 -1.1549 1.7453 1.7453 6.0887 6.0887 6.6243 6.6243 12.2830 12.2830 12.6934 12.6934 13.8440 13.8440 15.8110 15.8110 18.5856 18.5856 19.0613 19.0613 19.9382 19.9382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0997 ( 739 PWs) bands (ev): -9.1045 -9.1045 -2.1489 -2.1489 2.9480 2.9480 6.2084 6.2084 6.7742 6.7742 11.8342 11.8342 12.1919 12.1919 13.1830 13.1830 15.9962 15.9962 18.9713 18.9713 19.4285 19.4285 20.2183 20.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1993 ( 736 PWs) bands (ev): -8.7632 -8.7632 -3.5833 -3.5833 5.0197 5.0197 6.5185 6.5185 7.1931 7.1931 10.8515 10.8515 10.9353 10.9353 12.0170 12.0170 16.3680 16.3680 18.6914 18.6914 21.1270 21.1270 21.1351 21.1351 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 = 0.0000 0.0000 0.2990 ( 730 PWs) bands (ev): -8.4027 -8.4027 -4.5451 -4.5451 6.8296 6.8296 7.1312 7.1312 7.7064 7.7064 9.2562 9.2562 9.9581 9.9581 11.1902 11.1902 16.6765 16.6765 18.4040 18.4040 22.5129 22.5129 22.6761 22.6761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990-0.0000 ( 738 PWs) bands (ev): -9.0570 -9.0570 -1.1044 -1.1041 1.8868 1.8875 5.2819 5.2828 6.7688 6.7688 12.0080 12.0129 12.1874 12.1876 12.8870 12.8920 16.7211 16.7212 19.0053 19.0054 19.4092 19.4106 20.3080 20.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.0997 ( 742 PWs) bands (ev): -8.9290 -8.9290 -2.0420 -2.0419 2.9396 2.9403 5.4907 5.4917 6.9157 6.9157 11.2253 11.2276 11.7767 11.7767 12.8729 12.8753 16.8041 16.8041 19.1889 19.1891 19.8232 19.8243 20.8279 20.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.1993 ( 743 PWs) bands (ev): -8.5896 -8.5896 -3.4391 -3.4390 4.5130 4.5136 6.2072 6.2082 7.3256 7.3256 10.0302 10.0317 10.8586 10.8586 12.0849 12.0863 17.0826 17.0829 19.1764 19.1766 21.1149 21.1154 21.6747 21.6750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.2990 ( 744 PWs) bands (ev): -8.2316 -8.2316 -4.3858 -4.3858 5.4192 5.4192 7.2850 7.2852 7.8266 7.8266 9.2878 9.2889 10.0086 10.0087 10.8978 10.8992 17.3460 17.3466 19.0091 19.0093 22.4986 22.4987 22.8732 22.8734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980-0.0000 ( 742 PWs) bands (ev): -8.5329 -8.5329 -1.1101 -1.1096 2.2749 2.2771 3.8217 3.8240 7.1915 7.1915 10.3764 10.3815 11.0459 11.0508 11.8832 11.8832 18.2358 18.2359 20.0402 20.0406 20.6202 20.6220 20.8235 20.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.0997 ( 742 PWs) bands (ev): -8.4071 -8.4070 -1.8141 -1.8139 2.4796 2.4807 4.6184 4.6197 7.3286 7.3286 9.2922 9.2935 11.5739 11.5739 11.7938 11.7951 18.2688 18.2688 19.9092 19.9092 20.9458 20.9470 21.1693 21.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.1993 ( 748 PWs) bands (ev): -8.0743 -8.0743 -3.0433 -3.0433 2.8867 2.8868 6.0410 6.0412 7.7094 7.7094 8.3382 8.3388 10.8414 10.8414 11.8399 11.8407 18.4386 18.4389 20.0149 20.0151 21.4197 21.4203 22.0204 22.0204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.2990 ( 756 PWs) bands (ev): -7.7252 -7.7252 -3.9268 -3.9268 3.2956 3.2959 6.2143 6.2152 8.1706 8.1706 9.2019 9.2022 10.1257 10.1257 10.8156 10.8163 18.6760 18.6767 20.1221 20.1227 22.1366 22.1370 22.9044 22.9044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970-0.0000 ( 748 PWs) bands (ev): -7.6789 -7.6788 -1.7187 -1.7184 2.6049 2.6080 3.4123 3.4155 7.8588 7.8588 8.4113 8.4138 9.1813 9.1836 11.3410 11.3411 19.3092 19.3094 21.3631 21.3635 21.6727 21.6727 21.9830 21.9840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.0997 ( 758 PWs) bands (ev): -7.5580 -7.5580 -1.9415 -1.9413 1.6243 1.6249 4.7797 4.7803 7.3204 7.3210 7.9768 7.9768 10.3181 10.3187 11.1619 11.1619 19.3849 19.3850 20.9390 20.9392 21.7770 21.7770 22.1309 22.1317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.1993 ( 745 PWs) bands (ev): -7.2406 -7.2406 -2.6097 -2.6096 1.1680 1.1681 5.0919 5.0926 7.6746 7.6750 8.3009 8.3009 10.7019 10.7019 11.1446 11.1449 19.5541 19.5543 20.6199 20.6203 22.0976 22.0976 22.1413 22.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.2990 ( 750 PWs) bands (ev): -6.9127 -6.9127 -3.2677 -3.2676 1.2537 1.2542 4.3420 4.3429 8.6850 8.6850 9.4436 9.4441 10.2099 10.2099 10.8238 10.8240 19.7504 19.7512 20.8377 20.8397 22.0357 22.0371 22.5160 22.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3959-0.0000 ( 760 PWs) bands (ev): -6.5566 -6.5565 -3.0697 -3.0696 3.1226 3.1235 4.2202 4.2212 6.5934 6.5941 7.4959 7.4965 8.7099 8.7099 10.5726 10.5726 20.2175 20.2178 22.1912 22.1924 22.8242 22.8242 22.9435 22.9435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.0997 ( 754 PWs) bands (ev): -6.4486 -6.4485 -3.0054 -3.0053 1.8851 1.8852 4.5353 4.5356 6.4889 6.4892 8.7937 8.7939 8.7997 8.8000 10.5131 10.5131 20.2831 20.2834 21.8828 21.8836 22.6840 22.6840 22.7504 22.7505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.1993 ( 746 PWs) bands (ev): -6.1715 -6.1715 -2.8895 -2.8895 0.6264 0.6267 3.3459 3.3465 8.2314 8.2317 9.0192 9.0192 10.1895 10.1895 10.3420 10.3421 20.3753 20.3753 21.2268 21.2270 22.4574 22.4574 22.6039 22.6041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.2990 ( 757 PWs) bands (ev): -5.8987 -5.8987 -2.8745 -2.8743 0.0364 0.0371 2.4630 2.4637 9.2721 9.2721 9.8551 9.8556 10.1297 10.1298 10.6865 10.6865 20.3362 20.3371 20.9902 20.9920 22.2718 22.2730 22.3857 22.3857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.0000 ( 754 PWs) bands (ev): -5.6717 -5.6717 -4.1075 -4.1075 3.7602 3.7602 4.8259 4.8259 5.7065 5.7065 6.4627 6.4627 9.6103 9.6103 9.6991 9.6991 20.7400 20.7400 22.0283 22.0283 23.9230 23.9230 24.1530 24.1530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.0997 ( 760 PWs) bands (ev): -5.5937 -5.5937 -3.9660 -3.9660 2.7362 2.7362 3.4495 3.4495 7.2427 7.2427 7.5915 7.5915 9.6371 9.6371 9.7285 9.7285 20.7640 20.7640 21.9920 21.9920 23.6059 23.6059 23.6852 23.6852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.1993 ( 752 PWs) bands (ev): -5.4036 -5.4036 -3.5819 -3.5819 1.2505 1.2505 2.0876 2.0876 9.0052 9.0052 9.3066 9.3066 9.6985 9.6985 9.7962 9.7962 20.7320 20.7320 21.6180 21.6180 22.9432 22.9432 22.9776 22.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.2990 ( 752 PWs) bands (ev): -5.2322 -5.2322 -3.1534 -3.1534 0.2169 0.2169 1.3061 1.3061 9.7488 9.7488 9.8519 9.8519 10.1652 10.1652 10.4857 10.4857 20.5095 20.5095 20.9963 20.9963 22.4292 22.4292 22.5338 22.5338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 738 PWs) bands (ev): -9.0717 -9.0717 -1.0434 -1.0431 1.8648 1.8655 5.8039 5.8041 6.2113 6.2113 11.4777 11.4791 12.1930 12.1945 13.8006 13.8006 16.1493 16.1507 18.7076 18.7076 20.0671 20.0689 20.3937 20.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0997 ( 741 PWs) bands (ev): -8.9440 -8.9440 -2.0097 -2.0095 2.9892 2.9898 6.0048 6.0051 6.3264 6.3264 10.7570 10.7575 12.1314 12.1319 13.1998 13.1998 16.3323 16.3337 19.4679 19.4679 19.8206 19.8224 20.7617 20.7643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1993 ( 745 PWs) bands (ev): -8.6056 -8.6056 -3.4227 -3.4227 4.8055 4.8063 6.6224 6.6227 6.6430 6.6433 9.5390 9.5391 11.3547 11.3547 12.1103 12.1103 16.7426 16.7439 19.4426 19.4442 21.0275 21.0275 21.7357 21.7370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 ( 738 PWs) bands (ev): -8.2492 -8.2492 -4.3733 -4.3733 6.2002 6.2021 6.9169 6.9169 7.5727 7.5757 8.6584 8.6599 10.0646 10.0650 11.3299 11.3299 17.0893 17.0907 19.1306 19.1322 22.4480 22.4480 22.9541 22.9551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990-0.0000 ( 739 PWs) bands (ev): -8.8961 -8.8961 -0.9923 -0.9919 2.0030 2.0040 5.4112 5.4121 5.9550 5.9553 11.3946 11.3966 11.6674 11.6712 12.8661 12.8697 17.1337 17.1352 18.7301 18.7310 20.3119 20.3139 20.8540 20.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.0997 ( 744 PWs) bands (ev): -8.7690 -8.7690 -1.9039 -1.9037 2.9928 2.9937 5.5760 5.5777 6.1770 6.1785 10.6376 10.6393 11.3701 11.3721 12.8222 12.8244 17.2231 17.2247 19.3218 19.3227 20.3565 20.3591 21.1268 21.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.1993 ( 749 PWs) bands (ev): -8.4326 -8.4326 -3.2795 -3.2794 4.4821 4.4831 6.0053 6.0076 6.9016 6.9039 9.4622 9.4640 10.4960 10.4980 12.2312 12.2325 17.5145 17.5162 19.8366 19.8386 21.1217 21.1229 21.8857 21.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.2990 ( 749 PWs) bands (ev): -8.0789 -8.0788 -4.2147 -4.2147 5.4577 5.4584 6.4768 6.4795 7.6722 7.6779 8.7228 8.7274 9.9382 9.9406 11.1444 11.1460 17.7917 17.7935 19.7153 19.7175 22.2886 22.2888 22.8382 22.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980-0.0000 ( 742 PWs) bands (ev): -8.3737 -8.3737 -0.9930 -0.9925 2.3782 2.3806 3.9611 3.9634 6.3938 6.3940 10.2898 10.2947 10.9347 10.9398 11.2122 11.2157 18.9527 18.9561 19.0974 19.0988 21.1350 21.1373 21.8681 21.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.0997 ( 748 PWs) bands (ev): -8.2489 -8.2489 -1.6788 -1.6786 2.5911 2.5924 4.6618 4.6634 6.5896 6.5902 9.3133 9.3150 10.7093 10.7102 11.7654 11.7667 18.8893 18.8921 19.5820 19.5837 21.2330 21.2356 21.9091 21.9099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.1993 ( 750 PWs) bands (ev): -7.9193 -7.9193 -2.8869 -2.8868 3.0044 3.0048 5.8328 5.8338 7.0904 7.0916 8.4793 8.4802 9.9304 9.9312 11.9006 11.9012 19.0217 19.0246 20.3218 20.3245 21.6574 21.6598 22.0554 22.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.2990 ( 755 PWs) bands (ev): -7.5748 -7.5748 -3.7580 -3.7580 3.4128 3.4132 6.1513 6.1530 7.2523 7.2542 8.8758 8.8774 9.7361 9.7377 11.0730 11.0737 19.2199 19.2225 20.6642 20.6677 22.0988 22.0999 22.4828 22.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970-0.0000 ( 758 PWs) bands (ev): -7.5232 -7.5232 -1.5846 -1.5842 2.6934 2.6965 3.5392 3.5425 7.0849 7.0852 8.4569 8.4598 9.1641 9.1667 10.6484 10.6486 19.7326 19.7335 20.3718 20.3724 22.3130 22.3148 23.1027 23.1039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.0997 ( 754 PWs) bands (ev): -7.4035 -7.4035 -1.8039 -1.8036 1.7650 1.7657 4.7966 4.7974 7.1258 7.1266 7.5437 7.5447 10.1335 10.1342 10.5362 10.5366 19.7891 19.7907 20.4669 20.4678 22.3161 22.3177 22.9074 22.9081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.1993 ( 756 PWs) bands (ev): -7.0898 -7.0898 -2.4590 -2.4589 1.3168 1.3171 5.1546 5.1553 7.0869 7.0882 8.1965 8.1977 9.8737 9.8740 11.0693 11.0697 20.0232 20.0265 20.7211 20.7239 22.1669 22.1677 22.6590 22.6605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.2990 ( 751 PWs) bands (ev): -6.7669 -6.7669 -3.1041 -3.1040 1.3967 1.3972 4.4579 4.4589 7.6568 7.6575 9.1708 9.1717 9.7978 9.7984 10.8781 10.8783 20.2496 20.2529 20.9758 20.9793 22.1898 22.1907 22.4357 22.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959-0.0000 ( 763 PWs) bands (ev): -6.4084 -6.4083 -2.9159 -2.9157 3.1983 3.1994 4.3140 4.3153 6.6683 6.6691 7.5454 7.5462 7.9829 7.9833 9.8893 9.8897 20.6707 20.6718 21.3999 21.4022 22.6185 22.6199 24.3019 24.3034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.0997 ( 757 PWs) bands (ev): -6.3018 -6.3018 -2.8522 -2.8521 2.0147 2.0149 4.6080 4.6083 6.5116 6.5124 8.1235 8.1242 8.7578 8.7584 9.8292 9.8297 20.5139 20.5148 21.2958 21.2971 22.6963 22.6979 23.9005 23.9019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.1993 ( 756 PWs) bands (ev): -6.0291 -6.0291 -2.7368 -2.7367 0.7819 0.7823 3.4735 3.4741 7.7746 7.7760 8.7235 8.7248 9.6463 9.6464 10.0248 10.0249 20.4094 20.4110 21.1315 21.1327 22.5188 22.5200 23.1664 23.1668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.2990 ( 755 PWs) bands (ev): -5.7617 -5.7617 -2.7184 -2.7182 0.1983 0.1990 2.6123 2.6131 8.3583 8.3592 9.3868 9.3878 9.8845 9.8852 10.5107 10.5111 20.5949 20.5972 20.9758 20.9777 22.2062 22.2069 22.8188 22.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4949 0.0000 ( 768 PWs) bands (ev): -5.5389 -5.5389 -3.9348 -3.9348 3.8073 3.8078 4.9142 4.9146 5.7756 5.7761 6.5725 6.5729 8.9344 8.9347 8.9767 8.9781 21.4285 21.4324 21.7695 21.7747 22.5736 22.5770 23.8038 23.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4949 0.0997 ( 762 PWs) bands (ev): -5.4621 -5.4620 -3.7945 -3.7944 2.8384 2.8387 3.5755 3.5758 7.2257 7.2269 7.5833 7.5834 8.9993 9.0000 9.0288 9.0306 21.1190 21.1215 21.4745 21.4781 22.5964 22.5979 23.7608 23.7612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4949 0.1993 ( 756 PWs) bands (ev): -5.2748 -5.2747 -3.4143 -3.4142 1.3931 1.3933 2.2381 2.2383 8.7014 8.7058 8.8266 8.8286 9.2724 9.2775 9.4025 9.4050 20.6866 20.6879 21.0242 21.0257 22.6399 22.6401 23.7446 23.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4949 0.2990 ( 760 PWs) bands (ev): -5.1064 -5.1063 -2.9917 -2.9916 0.3793 0.3795 1.4685 1.4687 9.0579 9.0584 9.0596 9.0606 10.0132 10.0163 10.2587 10.2605 20.6745 20.6754 20.9406 20.9406 22.3925 22.3933 22.8787 22.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -8.6007 -8.6007 -0.7837 -0.7829 2.1312 2.1334 4.2289 4.2301 6.5559 6.5559 9.7390 9.7399 10.9343 10.9352 13.6474 13.6474 16.7427 16.7442 19.0684 19.0684 21.0619 21.0620 21.4218 21.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0997 ( 745 PWs) bands (ev): -8.4761 -8.4761 -1.6290 -1.6286 2.7534 2.7551 4.8044 4.8055 6.6567 6.6567 8.8538 8.8541 11.3464 11.3467 13.2133 13.2133 16.8815 16.8829 19.5959 19.5959 21.1556 21.1559 21.2730 21.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1993 ( 750 PWs) bands (ev): -8.1475 -8.1475 -2.9538 -2.9536 3.5563 3.5575 6.2705 6.2721 6.9111 6.9112 7.6152 7.6159 11.2228 11.2229 12.3602 12.3602 17.2773 17.2785 20.7422 20.7422 20.9349 20.9361 21.5951 21.5956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 ( 753 PWs) bands (ev): -7.8055 -7.8055 -3.8628 -3.8627 4.2604 4.2618 6.2286 6.2305 7.1544 7.1544 8.3441 8.3452 10.2604 10.2610 11.7266 11.7266 17.6722 17.6733 20.6547 20.6559 21.7955 21.7955 22.1807 22.1814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990-0.0000 ( 748 PWs) bands (ev): -8.4268 -8.4268 -0.7256 -0.7248 2.2552 2.2575 4.3859 4.3872 5.7771 5.7782 9.6958 9.6968 10.6740 10.6760 12.7517 12.7536 17.7569 17.7585 18.5755 18.5765 21.8049 21.8062 22.2167 22.2191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.0997 ( 750 PWs) bands (ev): -8.3029 -8.3029 -1.5255 -1.5251 2.8330 2.8349 4.8217 4.8236 6.0034 6.0052 8.8566 8.8573 10.9102 10.9120 12.5346 12.5364 17.8536 17.8555 19.1688 19.1692 21.7241 21.7252 22.0732 22.0751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.1993 ( 749 PWs) bands (ev): -7.9766 -7.9765 -2.8133 -2.8131 3.6363 3.6378 5.5721 5.5743 6.8384 6.8425 7.6961 7.6987 10.5406 10.5423 12.1425 12.1439 18.1280 18.1298 20.4019 20.4026 21.7028 21.7039 21.8793 21.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.2990 ( 751 PWs) bands (ev): -7.6374 -7.6374 -3.7062 -3.7061 4.3645 4.3661 5.7744 5.7769 6.6226 6.6268 8.2383 8.2407 10.1704 10.1720 11.4453 11.4468 18.4132 18.4149 21.1065 21.1084 21.8160 21.8168 22.0384 22.0396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980-0.0000 ( 745 PWs) bands (ev): -7.9101 -7.9101 -0.6926 -0.6918 2.5736 2.5768 4.3496 4.3527 4.8514 4.8523 9.5185 9.5204 9.8707 9.8743 10.8973 10.9006 18.1304 18.1307 19.8722 19.8752 22.8647 22.8690 23.1763 23.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.0997 ( 756 PWs) bands (ev): -7.7887 -7.7887 -1.3040 -1.3036 2.7860 2.7884 4.3474 4.3500 5.6372 5.6388 8.7358 8.7374 9.6801 9.6818 11.2379 11.2393 18.7214 18.7221 19.9402 19.9427 22.6759 22.6786 23.1007 23.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.1993 ( 756 PWs) bands (ev): -7.4700 -7.4700 -2.4299 -2.4297 3.2338 3.2353 4.6142 4.6158 6.7324 6.7350 7.8210 7.8237 9.1852 9.1870 11.4873 11.4879 19.7438 19.7480 20.2825 20.2849 22.1843 22.1856 22.9402 22.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.2990 ( 754 PWs) bands (ev): -7.1409 -7.1409 -3.2564 -3.2563 3.6958 3.6966 4.9249 4.9267 6.4698 6.4744 7.4769 7.4803 9.9043 9.9054 11.0668 11.0677 19.8968 19.8994 20.9466 20.9483 21.8352 21.8372 22.7897 22.7917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970-0.0000 ( 748 PWs) bands (ev): -7.0710 -7.0710 -1.2048 -1.2044 2.8171 2.8202 3.8977 3.9014 5.5661 5.5672 8.4805 8.4848 8.9874 8.9934 9.2236 9.2274 18.2902 18.2905 21.5177 21.5211 22.7921 22.7966 24.3750 24.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.0997 ( 752 PWs) bands (ev): -6.9553 -6.9552 -1.4099 -1.4095 2.1410 2.1421 4.4882 4.4897 6.0051 6.0060 7.7110 7.7123 8.9175 8.9185 9.8477 9.8483 18.7067 18.7072 21.4602 21.4630 22.7756 22.7786 23.9957 23.9975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.1993 ( 757 PWs) bands (ev): -6.6538 -6.6538 -2.0174 -2.0172 1.7394 1.7399 4.9076 4.9085 5.8751 5.8763 8.0013 8.0023 8.5965 8.5982 10.4641 10.4643 19.7180 19.7194 21.1165 21.1174 22.6111 22.6135 23.2838 23.2869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.2990 ( 757 PWs) bands (ev): -6.3477 -6.3477 -2.6181 -2.6179 1.8048 1.8054 4.6763 4.6778 5.8880 5.8892 7.5054 7.5057 9.7123 9.7133 10.5186 10.5195 20.3997 20.4015 20.8282 20.8289 22.1671 22.1688 23.5264 23.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959-0.0000 ( 765 PWs) bands (ev): -5.9808 -5.9807 -2.4632 -2.4631 3.2973 3.2988 4.5603 4.5628 6.3502 6.3511 6.9296 6.9308 7.6388 7.6414 8.4974 8.4995 19.0168 19.0175 21.4821 21.4824 22.3247 22.3256 24.3958 24.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.0997 ( 758 PWs) bands (ev): -5.8789 -5.8789 -2.4011 -2.4010 2.3530 2.3534 4.7321 4.7326 5.9859 5.9871 7.3326 7.3334 8.2028 8.2048 8.7188 8.7203 19.0781 19.0786 20.9059 20.9073 22.9999 23.0014 24.6061 24.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.1993 ( 758 PWs) bands (ev): -5.6203 -5.6202 -2.2853 -2.2852 1.2256 1.2261 3.8205 3.8212 6.2134 6.2142 8.0598 8.0605 8.6030 8.6043 9.4676 9.4679 19.5660 19.5665 20.5206 20.5213 23.2577 23.2607 24.0100 24.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.2990 ( 757 PWs) bands (ev): -5.3704 -5.3703 -2.2549 -2.2546 0.6664 0.6672 3.0387 3.0396 6.5953 6.5957 7.7892 7.7894 9.4336 9.4348 9.9013 9.9026 20.2994 20.3007 21.1476 21.1495 22.0041 22.0052 23.4587 23.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4949 0.0000 ( 764 PWs) bands (ev): -5.1603 -5.1602 -3.4208 -3.4207 3.8491 3.8504 5.1310 5.1324 5.8196 5.8202 6.7553 6.7579 7.4541 7.4552 7.7440 7.7464 19.9330 19.9354 20.4547 20.4562 22.3084 22.3085 24.3354 24.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4949 0.0997 ( 756 PWs) bands (ev): -5.0868 -5.0867 -3.2842 -3.2841 3.0818 3.0826 3.9241 3.9247 6.7927 6.7945 6.9451 6.9458 8.0331 8.0334 8.0540 8.0569 19.7316 19.7332 19.9568 19.9577 23.1533 23.1550 24.8382 24.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4949 0.1993 ( 758 PWs) bands (ev): -4.9086 -4.9085 -2.9161 -2.9159 1.7905 1.7910 2.6754 2.6758 7.1658 7.1660 7.3378 7.3394 8.8794 8.8818 8.9872 8.9882 19.7726 19.7730 19.8440 19.8446 23.7306 23.7333 24.3393 24.3398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4949 0.2990 ( 760 PWs) bands (ev): -4.7496 -4.7494 -2.5115 -2.5113 0.8472 0.8476 1.9465 1.9469 7.3332 7.3336 7.5514 7.5527 9.4241 9.4260 9.4886 9.4898 20.6297 20.6309 20.7335 20.7341 22.5881 22.5886 22.5911 22.5916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -7.8746 -7.8746 -0.7819 -0.7808 2.0368 2.0406 3.6704 3.6730 7.0436 7.0436 7.8260 7.8265 9.3659 9.3664 13.3591 13.3591 17.3990 17.4003 19.6294 19.6294 21.9490 21.9519 22.0337 22.0346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0997 ( 755 PWs) bands (ev): -7.7566 -7.7566 -1.2268 -1.2259 1.6423 1.6443 4.8321 4.8336 6.8495 6.8497 7.1191 7.1191 10.1351 10.1352 13.1464 13.1465 17.4665 17.4677 19.8375 19.8375 21.6965 21.6973 22.1008 22.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1993 ( 750 PWs) bands (ev): -7.4492 -7.4492 -2.2392 -2.2389 1.7328 1.7340 5.2837 5.2850 6.8857 6.8864 7.3031 7.3031 10.7252 10.7254 12.6765 12.6765 17.6693 17.6701 20.3539 20.3539 21.4903 21.4904 22.0626 22.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 ( 752 PWs) bands (ev): -7.1371 -7.1371 -3.0326 -3.0323 2.2099 2.2112 4.2076 4.2088 7.4688 7.4688 8.5597 8.5603 10.4252 10.4259 12.2996 12.2996 17.9112 17.9117 20.8674 20.8674 21.5468 21.5477 21.9578 21.9583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990-0.0000 ( 758 PWs) bands (ev): -7.7040 -7.7040 -0.6837 -0.6825 2.1199 2.1237 3.8151 3.8177 6.2961 6.2973 7.8181 7.8187 9.2892 9.2904 12.5134 12.5144 18.3690 18.3705 18.8304 18.8318 22.7108 22.7144 22.8528 22.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.0997 ( 751 PWs) bands (ev): -7.5869 -7.5869 -1.1168 -1.1160 1.7826 1.7848 4.7903 4.7921 6.4533 6.4561 6.9172 6.9189 9.9530 9.9542 12.3281 12.3291 18.4117 18.4134 19.1756 19.1762 22.4058 22.4074 22.8108 22.8117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.1993 ( 756 PWs) bands (ev): -7.2821 -7.2821 -2.1024 -2.1020 1.8856 1.8870 5.2956 5.2974 6.1590 6.1608 7.2929 7.2938 10.4131 10.4147 12.0182 12.0194 18.5477 18.5493 19.9611 19.9617 21.8851 21.8857 22.6513 22.6523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.2990 ( 752 PWs) bands (ev): -6.9733 -6.9733 -2.8792 -2.8790 2.3632 2.3645 4.2909 4.2920 6.4972 6.4984 8.3918 8.3929 10.3564 10.3576 11.7820 11.7832 18.6567 18.6580 20.6148 20.6158 21.5573 21.5584 22.6081 22.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980-0.0000 ( 751 PWs) bands (ev): -7.1982 -7.1982 -0.4894 -0.4883 2.2673 2.2709 4.2332 4.2361 4.9336 4.9359 7.7129 7.7136 9.0003 9.0025 10.7480 10.7498 17.7560 17.7562 20.3231 20.3266 23.1880 23.1911 24.2501 24.2524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.0997 ( 756 PWs) bands (ev): -7.0840 -7.0840 -0.8610 -0.8602 2.1443 2.1471 4.1237 4.1258 5.8316 5.8336 6.9912 6.9924 9.3549 9.3570 10.6496 10.6513 18.2716 18.2718 20.3936 20.3970 22.7171 22.7190 23.7900 23.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.1993 ( 754 PWs) bands (ev): -6.7881 -6.7881 -1.7299 -1.7295 2.3046 2.3064 4.2307 4.2321 5.7589 5.7611 7.1377 7.1394 9.5000 9.5016 10.7495 10.7506 19.3259 19.3268 20.4261 20.4281 22.2568 22.2577 22.9549 22.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.2990 ( 760 PWs) bands (ev): -6.4907 -6.4906 -2.4408 -2.4406 2.7940 2.7956 4.0961 4.0975 5.1188 5.1218 7.4539 7.4557 9.9415 9.9425 10.8366 10.8379 19.8707 19.8718 20.3042 20.3055 21.8680 21.8702 23.4414 23.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970-0.0000 ( 759 PWs) bands (ev): -6.3815 -6.3815 -0.6902 -0.6896 2.3006 2.3026 4.3975 4.4012 4.8673 4.8703 7.2279 7.2287 8.4023 8.4054 9.0857 9.0885 17.2283 17.2284 20.9721 20.9743 21.9895 21.9902 24.1565 24.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.0997 ( 752 PWs) bands (ev): -6.2738 -6.2738 -0.8470 -0.8465 2.2888 2.2913 3.5778 3.5801 5.8652 5.8665 6.9014 6.9028 8.3856 8.3877 9.1589 9.1604 17.7964 17.7968 20.8766 20.8789 21.9867 21.9879 24.3309 24.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.1993 ( 762 PWs) bands (ev): -5.9974 -5.9973 -1.3289 -1.3286 2.2573 2.2591 3.3902 3.3918 5.6815 5.6835 6.6367 6.6382 8.7048 8.7061 9.5062 9.5070 18.8344 18.8356 20.9666 20.9681 22.6680 22.6690 23.2663 23.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.2990 ( 763 PWs) bands (ev): -5.7245 -5.7245 -1.8276 -1.8273 2.3793 2.3801 3.5742 3.5757 5.1201 5.1238 6.1249 6.1272 9.2470 9.2484 9.8918 9.8933 19.6771 19.6790 20.9832 20.9843 22.5063 22.5099 23.8025 23.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959-0.0000 ( 756 PWs) bands (ev): -5.3402 -5.3401 -1.7430 -1.7430 2.7884 2.7894 4.8195 4.8241 5.4980 5.5022 6.1354 6.1365 7.6595 7.6618 8.0761 8.0789 17.4085 17.4087 19.8272 19.8274 21.0724 21.0728 23.2286 23.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.0997 ( 759 PWs) bands (ev): -5.2475 -5.2474 -1.6814 -1.6813 2.5262 2.5271 4.2831 4.2850 5.2977 5.2991 6.4909 6.4914 7.7499 7.7511 8.3297 8.3307 17.7688 17.7691 19.5251 19.5261 21.8354 21.8360 24.0341 24.0366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.1993 ( 759 PWs) bands (ev): -5.0158 -5.0157 -1.5583 -1.5580 1.8290 1.8296 3.9877 3.9888 4.7572 4.7586 6.4025 6.4028 8.2724 8.2735 8.6890 8.6902 18.6129 18.6141 20.0092 20.0104 23.2335 23.2350 24.0939 24.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.2990 ( 759 PWs) bands (ev): -4.7979 -4.7978 -1.5006 -1.5002 1.3624 1.3633 3.5717 3.5732 4.8404 4.8413 6.0509 6.0512 8.4350 8.4362 9.0343 9.0356 19.8347 19.8370 21.4825 21.4853 22.1789 22.1814 23.8783 23.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4949 0.0000 ( 760 PWs) bands (ev): -4.6088 -4.6086 -2.5827 -2.5825 3.3841 3.3859 4.9351 4.9391 5.4592 5.4621 5.9123 5.9150 7.4454 7.4468 7.4884 7.4892 17.8812 17.8821 18.9350 18.9356 20.7772 20.7773 22.8016 22.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4949 0.0997 ( 756 PWs) bands (ev): -4.5413 -4.5411 -2.4530 -2.4528 3.0874 3.0889 4.3332 4.3349 5.5075 5.5082 5.5508 5.5525 7.8967 7.8979 7.9337 7.9338 17.9958 17.9963 18.7473 18.7477 21.8626 21.8632 23.5184 23.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4949 0.1993 ( 760 PWs) bands (ev): -4.3789 -4.3787 -2.1068 -2.1066 2.2738 2.2748 3.3405 3.3414 5.3787 5.3794 5.7135 5.7136 8.2908 8.2912 8.3502 8.3512 18.7468 18.7471 19.3361 19.3364 23.6093 23.6115 24.5044 24.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4949 0.2990 ( 756 PWs) bands (ev): -4.2359 -4.2357 -1.7344 -1.7341 1.5256 1.5264 2.7043 2.7049 5.4659 5.4661 5.9177 5.9180 8.2806 8.2812 8.4268 8.4277 20.2804 20.2820 20.9551 20.9553 22.8878 22.8882 23.0767 23.0776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 756 PWs) bands (ev): -7.0610 -7.0610 -1.5618 -1.5613 2.2210 2.2231 4.3468 4.3490 6.1485 6.1489 7.5117 7.5117 7.8607 7.8609 13.0185 13.0185 18.0193 18.0202 20.2426 20.2426 22.1056 22.1070 22.9278 22.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0997 ( 753 PWs) bands (ev): -6.9553 -6.9553 -1.5099 -1.5093 1.2908 1.2923 4.9423 4.9445 5.6612 5.6626 7.5552 7.5553 8.8826 8.8827 12.9943 12.9943 18.0132 18.0140 20.1642 20.1642 22.1221 22.1233 22.5333 22.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1993 ( 753 PWs) bands (ev): -6.6864 -6.6864 -1.5753 -1.5746 0.4291 0.4305 3.5128 3.5135 7.4098 7.4100 7.6570 7.6571 10.0619 10.0621 12.9299 12.9299 17.9363 17.9368 20.0376 20.0376 21.7053 21.7055 22.4905 22.4911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 ( 750 PWs) bands (ev): -6.4255 -6.4255 -1.9456 -1.9451 0.5109 0.5123 2.3766 2.3775 7.7428 7.7428 8.7983 8.7987 10.5414 10.5418 12.8673 12.8673 17.7989 17.7990 19.9900 19.9900 21.4294 21.4300 22.6792 22.6794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990-0.0000 ( 757 PWs) bands (ev): -6.8956 -6.8956 -1.4090 -1.4084 2.2462 2.2483 4.4652 4.4675 6.1531 6.1538 6.8208 6.8220 7.8868 7.8876 12.1976 12.1982 18.9347 18.9370 19.3194 19.3199 22.6762 22.6776 23.7811 23.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.0997 ( 756 PWs) bands (ev): -6.7911 -6.7911 -1.3604 -1.3597 1.3941 1.3956 4.9939 4.9964 5.6152 5.6167 6.9408 6.9419 8.8056 8.8063 12.1844 12.1850 18.8211 18.8229 19.4072 19.4078 22.5475 22.5487 23.3299 23.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.1993 ( 755 PWs) bands (ev): -6.5252 -6.5252 -1.4317 -1.4310 0.5819 0.5833 3.6240 3.6247 6.6066 6.6072 7.6266 7.6271 9.8632 9.8642 12.1602 12.1609 18.6625 18.6637 19.6002 19.6007 22.1861 22.1865 22.7304 22.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.2990 ( 761 PWs) bands (ev): -6.2680 -6.2679 -1.7953 -1.7948 0.6734 0.6748 2.5077 2.5086 6.8784 6.8794 8.5900 8.5910 10.3393 10.3401 12.1769 12.1779 18.5437 18.5446 19.7913 19.7928 21.6451 21.6463 23.0258 23.0267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980-0.0000 ( 762 PWs) bands (ev): -6.4072 -6.4072 -0.9771 -0.9765 2.1452 2.1472 4.7962 4.7989 5.4780 5.4810 6.1616 6.1619 7.9313 7.9327 10.5171 10.5182 17.8730 17.8733 20.6245 20.6284 22.3552 22.3556 23.9805 23.9810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.0997 ( 762 PWs) bands (ev): -6.3062 -6.3062 -0.9403 -0.9396 1.6078 1.6096 4.6719 4.6738 5.3631 5.3650 6.3205 6.3216 8.5180 8.5194 10.5198 10.5209 17.9819 17.9822 20.7518 20.7556 21.8690 21.8692 24.4808 24.4829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.1993 ( 755 PWs) bands (ev): -6.0505 -6.0505 -1.0302 -1.0294 1.0114 1.0130 3.8822 3.8831 5.0065 5.0081 7.3508 7.3516 9.2295 9.2311 10.5780 10.5793 18.4153 18.4163 20.8186 20.8211 21.7915 21.7918 23.3955 23.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.2990 ( 757 PWs) bands (ev): -5.8052 -5.8051 -1.3673 -1.3668 1.1445 1.1459 2.8636 2.8644 5.1422 5.1439 7.8096 7.8111 9.6174 9.6186 10.7374 10.7389 19.1975 19.1993 20.3003 20.3007 22.2270 22.2297 23.0961 23.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970-0.0000 ( 759 PWs) bands (ev): -5.6270 -5.6269 -0.4579 -0.4573 1.5227 1.5241 4.8819 4.8847 5.2498 5.2533 5.7735 5.7742 7.9162 7.9183 9.0379 9.0397 16.7583 16.7588 20.1870 20.1891 20.7982 20.7989 23.1680 23.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.0997 ( 760 PWs) bands (ev): -5.5333 -5.5332 -0.4447 -0.4441 1.5030 1.5047 3.9542 3.9557 5.3071 5.3084 6.2542 6.2550 7.9606 7.9624 9.0702 9.0717 17.0942 17.0951 20.3018 20.3035 21.0655 21.0677 24.0877 24.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.1993 ( 761 PWs) bands (ev): -5.2986 -5.2985 -0.5374 -0.5367 1.5264 1.5283 3.3333 3.3351 4.5129 4.5144 6.6300 6.6310 8.1722 8.1737 9.2186 9.2199 17.9275 17.9291 21.0075 21.0080 22.1066 22.1101 23.8440 23.8454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.2990 ( 763 PWs) bands (ev): -5.0776 -5.0775 -0.7773 -0.7769 1.8098 1.8112 2.9627 2.9641 3.9488 3.9516 6.4957 6.4972 8.4463 8.4477 9.3074 9.3088 19.2237 19.2264 21.3638 21.3648 22.9557 22.9603 23.3047 23.3058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959-0.0000 ( 754 PWs) bands (ev): -4.6655 -4.6655 -0.8233 -0.8232 1.4858 1.4862 4.5413 4.5426 5.3089 5.3114 5.6730 5.6752 7.8351 7.8371 8.2618 8.2639 16.2728 16.2734 18.6901 18.6909 19.6450 19.6454 22.1186 22.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.0997 ( 754 PWs) bands (ev): -4.5869 -4.5868 -0.7560 -0.7558 1.5704 1.5710 4.2800 4.2825 4.6809 4.6829 5.9708 5.9715 7.6330 7.6341 8.2833 8.2845 16.7502 16.7512 18.9197 18.9209 20.3840 20.3847 22.9293 22.9306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.1993 ( 762 PWs) bands (ev): -4.3947 -4.3946 -0.6069 -0.6065 1.7502 1.7512 3.4544 3.4565 4.4759 4.4777 5.6342 5.6349 7.2887 7.2896 8.2837 8.2845 17.9488 17.9505 20.2224 20.2239 22.0194 22.0206 24.4171 24.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.2990 ( 766 PWs) bands (ev): -4.2210 -4.2209 -0.5009 -0.5003 1.8378 1.8389 3.0981 3.1007 4.2917 4.2950 5.1194 5.1213 7.2751 7.2762 8.0454 8.0464 19.6807 19.6837 21.9919 21.9941 22.7474 22.7498 23.9438 23.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4949 0.0000 ( 754 PWs) bands (ev): -4.0563 -4.0562 -1.4806 -1.4804 2.0353 2.0362 3.8030 3.8040 5.6364 5.6370 5.6658 5.6670 7.9022 7.9026 7.9183 7.9188 16.2593 16.2596 17.9816 17.9820 19.2184 19.2185 21.7178 21.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4949 0.0997 ( 750 PWs) bands (ev): -3.9966 -3.9965 -1.3634 -1.3632 2.0739 2.0749 3.8833 3.8846 5.2074 5.2083 5.2494 5.2505 7.7972 7.7974 7.9061 7.9066 16.7656 16.7657 18.2524 18.2526 20.2061 20.2063 22.3827 22.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4949 0.1993 ( 758 PWs) bands (ev): -3.8546 -3.8544 -1.0563 -1.0560 2.0934 2.0946 3.9443 3.9464 4.5415 4.5425 4.6037 4.6054 7.3845 7.3845 7.6304 7.6307 18.2317 18.2321 19.5343 19.5344 22.2370 22.2376 23.9949 23.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4949 0.2990 ( 764 PWs) bands (ev): -3.7315 -3.7313 -0.7390 -0.7386 1.9596 1.9609 3.6262 3.6276 4.1960 4.1969 4.6532 4.6540 6.9481 6.9482 7.2532 7.2536 20.1784 20.1796 21.5420 21.5420 23.5348 23.5360 23.5765 23.5782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 758 PWs) bands (ev): -6.6350 -6.6350 -2.1088 -2.1088 2.6128 2.6128 4.9619 4.9619 5.2857 5.2857 7.0430 7.0430 7.7161 7.7161 12.8543 12.8543 18.3043 18.3043 20.5445 20.5445 22.0440 22.0440 23.4106 23.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0997 ( 756 PWs) bands (ev): -6.5398 -6.5398 -1.9554 -1.9554 1.6331 1.6331 4.1352 4.1352 6.0832 6.0832 7.7425 7.7425 8.2006 8.2006 12.9048 12.9048 18.2594 18.2594 20.3453 20.3453 22.1775 22.1775 22.7756 22.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1993 ( 756 PWs) bands (ev): -6.3021 -6.3021 -1.5234 -1.5234 0.3201 0.3201 2.6011 2.6011 7.7508 7.7508 7.8035 7.8035 9.6775 9.6775 13.0230 13.0230 18.0380 18.0380 19.9258 19.9258 21.8873 21.8873 22.5343 22.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 ( 760 PWs) bands (ev): -6.0794 -6.0794 -0.9835 -0.9835 -0.4907 -0.4907 1.4707 1.4707 7.8527 7.8527 8.8990 8.8990 10.5846 10.5846 13.1227 13.1227 17.6879 17.6879 19.6126 19.6126 21.4777 21.4777 22.9061 22.9061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.0000 ( 760 PWs) bands (ev): -6.4737 -6.4736 -1.9401 -1.9401 2.6115 2.6118 5.0568 5.0572 5.3211 5.3212 7.0387 7.0398 7.1114 7.1118 12.0357 12.0361 19.1914 19.1950 19.6069 19.6080 22.5235 22.5246 24.2477 24.2502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.0997 ( 750 PWs) bands (ev): -6.3796 -6.3796 -1.7876 -1.7876 1.7080 1.7083 4.2306 4.2306 5.9935 5.9938 7.1414 7.1424 8.1626 8.1629 12.1111 12.1115 18.9779 18.9800 19.5761 19.5762 22.4146 22.4156 23.6266 23.6289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.1993 ( 754 PWs) bands (ev): -6.1451 -6.1451 -1.3584 -1.3583 0.4453 0.4455 2.7340 2.7340 6.8810 6.8818 7.8246 7.8250 9.4842 9.4846 12.2719 12.2725 18.5697 18.5706 19.5714 19.5716 22.4084 22.4091 22.5789 22.5800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0990 0.2990 ( 766 PWs) bands (ev): -5.9259 -5.9259 -0.8234 -0.8233 -0.3444 -0.3442 1.6218 1.6219 7.0549 7.0561 8.6834 8.6845 10.2748 10.2754 12.3749 12.3757 18.4178 18.4185 19.4875 19.4890 21.8054 21.8062 22.9445 22.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.0000 ( 764 PWs) bands (ev): -5.9984 -5.9983 -1.4417 -1.4416 2.4066 2.4073 5.3082 5.3087 5.3323 5.3323 5.7959 5.7975 7.3031 7.3040 10.3808 10.3815 18.0383 18.0385 20.7685 20.7722 21.8750 21.8760 23.8665 23.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.0997 ( 756 PWs) bands (ev): -5.9080 -5.9080 -1.2922 -1.2922 1.8045 1.8051 4.4645 4.4646 5.1799 5.1808 6.5526 6.5527 7.9660 7.9668 10.5221 10.5229 17.8769 17.8771 20.9316 20.9352 21.4890 21.4895 24.5005 24.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.1993 ( 758 PWs) bands (ev): -5.6838 -5.6837 -0.8731 -0.8729 0.7632 0.7637 3.1120 3.1121 5.2520 5.2535 7.5049 7.5058 8.8114 8.8123 10.7358 10.7368 18.0053 18.0063 20.9922 20.9948 21.5631 21.5632 23.6706 23.6715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1980 0.2990 ( 758 PWs) bands (ev): -5.4758 -5.4757 -0.3562 -0.3559 0.0598 0.0604 2.0679 2.0681 5.3625 5.3642 7.9916 7.9931 9.3633 9.3646 10.7367 10.7381 18.9111 18.9133 20.3875 20.3876 22.5799 22.5803 22.6091 22.6122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.0000 ( 764 PWs) bands (ev): -5.2456 -5.2455 -0.6445 -0.6444 1.4799 1.4806 4.9814 4.9814 5.2261 5.2292 5.6158 5.6181 7.5809 7.5822 8.9933 8.9946 16.6817 16.6824 19.9257 19.9286 20.2462 20.2465 22.7281 22.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.0997 ( 758 PWs) bands (ev): -5.1626 -5.1625 -0.5019 -0.5018 1.3485 1.3494 4.4128 4.4145 4.5808 4.5809 6.3821 6.3829 7.4765 7.4774 9.2393 9.2403 16.7769 16.7779 20.2542 20.2543 20.6305 20.6338 23.7135 23.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.1993 ( 762 PWs) bands (ev): -4.9586 -4.9585 -0.1065 -0.1063 0.9401 0.9412 3.6373 3.6375 3.8727 3.8749 6.8277 6.8290 7.6176 7.6185 9.3078 9.3088 17.5591 17.5608 21.0192 21.0193 21.8992 21.9035 24.2930 24.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2970 0.2990 ( 760 PWs) bands (ev): -4.7724 -4.7723 0.3658 0.3661 0.5271 0.5282 2.7768 2.7772 3.7533 3.7557 6.8736 6.8753 7.9983 7.9997 8.9899 8.9914 19.0958 19.0989 21.7988 21.7992 22.6277 22.6283 23.2533 23.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.0000 ( 750 PWs) bands (ev): -4.3420 -4.3419 0.1212 0.1216 0.3464 0.3465 4.0295 4.0296 5.3968 5.3997 5.7941 5.7966 7.8826 7.8842 8.3797 8.3813 15.8508 15.8519 18.3714 18.3732 19.0049 19.0049 21.7176 21.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.0997 ( 748 PWs) bands (ev): -4.2726 -4.2726 0.1777 0.1781 0.4731 0.4732 4.0394 4.0395 4.6959 4.6974 6.0148 6.0160 7.3028 7.3035 8.4640 8.4648 16.3178 16.3190 19.1032 19.1053 19.5258 19.5258 22.4784 22.4785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3959 0.1993 ( 760 PWs) bands (ev): -4.1056 -4.1055 0.3008 0.3015 0.8129 0.8131 3.8230 3.8250 3.9365 3.9367 5.8282 5.8296 6.6796 6.6802 8.0800 8.0807 17.7430 17.7449 20.8192 20.8222 21.0666 21.0668 24.3593 24.3597 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 =-0.5000 0.3959 0.2990 ( 760 PWs) bands (ev): -3.9578 -3.9577 0.3872 0.3883 1.1835 1.1838 3.3159 3.3185 3.6291 3.6295 5.5227 5.5245 6.6680 6.6691 7.4519 7.4531 19.6791 19.6822 22.5351 22.5391 23.1725 23.1731 23.2639 23.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4949 0.0000 ( 776 PWs) bands (ev): -3.8056 -3.8056 -0.6167 -0.6167 0.9940 0.9940 3.3126 3.3126 5.6898 5.6898 5.7119 5.7119 8.0828 8.0828 8.1971 8.1971 15.6108 15.6108 17.7174 17.7174 18.5443 18.5443 21.3406 21.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4949 0.0997 ( 756 PWs) bands (ev): -3.7503 -3.7503 -0.5184 -0.5184 1.0987 1.0987 3.4329 3.4329 5.3788 5.3788 5.3870 5.3870 7.6827 7.6827 7.8954 7.8954 16.3213 16.3213 18.3596 18.3596 19.3228 19.3228 21.9725 21.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4949 0.1993 ( 752 PWs) bands (ev): -3.6195 -3.6195 -0.2697 -0.2697 1.3645 1.3645 3.7577 3.7577 4.7003 4.7003 4.7297 4.7297 6.8462 6.8462 7.1978 7.1978 18.1047 18.1047 20.0129 20.0129 21.2859 21.2859 23.6484 23.6484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4949 0.2990 ( 764 PWs) bands (ev): -3.5072 -3.5072 -0.0306 -0.0306 1.6211 1.6211 4.1189 4.1189 4.1541 4.1541 4.2533 4.2533 6.1979 6.1979 6.5659 6.5659 20.1867 20.1867 22.0108 22.0108 23.6444 23.6444 24.0474 24.0474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 14.2033 ev ! total energy = -51.65408038 Ry Harris-Foulkes estimate = -51.65408034 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 13.07194888 Ry hartree contribution = 5.55729663 Ry xc contribution = -18.31212810 Ry ewald contribution = -51.97119779 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BC2N.save init_run : 4.47s CPU 24.09s WALL ( 1 calls) electrons : 57.83s CPU 61.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 5.39s WALL ( 1 calls) potinit : 0.55s CPU 2.63s WALL ( 1 calls) Called by electrons: c_bands : 49.88s CPU 50.70s WALL ( 11 calls) sum_band : 7.14s CPU 7.97s WALL ( 11 calls) v_of_rho : 0.32s CPU 1.54s WALL ( 12 calls) v_h : 0.04s CPU 0.08s WALL ( 12 calls) v_xc : 0.28s CPU 0.86s WALL ( 12 calls) newd : 0.22s CPU 1.00s WALL ( 12 calls) mix_rho : 0.30s CPU 1.37s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.13s WALL ( 3312 calls) cegterg : 48.18s CPU 48.58s WALL ( 1584 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.60s WALL ( 1584 calls) addusdens : 0.07s CPU 0.17s WALL ( 11 calls) Called by *egterg: h_psi : 29.09s CPU 31.03s WALL ( 5152 calls) s_psi : 0.74s CPU 1.48s WALL ( 5152 calls) g_psi : 0.02s CPU 0.05s WALL ( 3424 calls) cdiaghg : 9.39s CPU 10.01s WALL ( 5008 calls) cegterg:over : 3.86s CPU 3.07s WALL ( 3424 calls) cegterg:upda : 0.16s CPU 0.22s WALL ( 3424 calls) cegterg:last : 0.03s CPU 0.12s WALL ( 1584 calls) Called by h_psi: h_psi:vloc : 24.13s CPU 25.88s WALL ( 5152 calls) h_psi:vnl : 4.95s CPU 5.11s WALL ( 5152 calls) add_vuspsi : 0.27s CPU 1.15s WALL ( 5152 calls) General routines calbec : 6.24s CPU 4.99s WALL ( 6736 calls) fft : 0.57s CPU 2.38s WALL ( 356 calls) ffts : 0.04s CPU 0.19s WALL ( 92 calls) fftw : 27.97s CPU 29.84s WALL ( 463064 calls) interpolate : 0.17s CPU 0.32s WALL ( 92 calls) Parallel routines fft_scatter : 21.61s CPU 23.28s WALL ( 463512 calls) PWSCF : 1m10.65s CPU 2m 5.90s WALL This run was terminated on: 16:28:45 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=