Program PWSCF v.5.1.1 starts on 11Oct2015 at 16:53:51 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 38 23 7 1249 596 95 Max 39 24 8 1255 616 99 Sum 1855 1149 341 60083 29153 4675 bravais-lattice index = 14 lattice parameter (alat) = 8.4873 a.u. unit-cell volume = 609.8399 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.487326 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.041562 celldm(5)= 0.041562 celldm(6)= 0.041562 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.041562 0.999136 0.000000 ) a(3) = ( 0.041562 0.039869 0.998340 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.041598 -0.039970 ) b(2) = ( 0.000000 1.000865 -0.039970 ) b(3) = ( 0.000000 0.000000 1.001663 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1669438), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3338875), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5008313), wk = 0.0046296 k( 5) = ( 0.0000000 0.1668108 -0.0066616), wk = 0.0092593 k( 6) = ( 0.0000000 0.1668108 0.1602822), wk = 0.0092593 k( 7) = ( 0.0000000 0.1668108 0.3272259), wk = 0.0092593 k( 8) = ( 0.0000000 0.1668108 -0.5074929), wk = 0.0092593 k( 9) = ( 0.0000000 0.1668108 -0.3405491), wk = 0.0092593 k( 10) = ( 0.0000000 0.1668108 -0.1736054), wk = 0.0092593 k( 11) = ( 0.0000000 0.3336216 -0.0133232), wk = 0.0092593 k( 12) = ( 0.0000000 0.3336216 0.1536205), wk = 0.0092593 k( 13) = ( 0.0000000 0.3336216 0.3205643), wk = 0.0092593 k( 14) = ( 0.0000000 0.3336216 -0.5141545), wk = 0.0092593 k( 15) = ( 0.0000000 0.3336216 -0.3472107), wk = 0.0092593 k( 16) = ( 0.0000000 0.3336216 -0.1802670), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5004324 0.0199848), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5004324 0.1869286), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5004324 0.3538724), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5004324 -0.4808465), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0069330 -0.0066616), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0069330 0.1602822), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0069330 0.3272259), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0069330 -0.5074929), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0069330 -0.3405491), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0069330 -0.1736054), wk = 0.0092593 k( 27) = ( 0.1666667 0.1598778 -0.0133232), wk = 0.0092593 k( 28) = ( 0.1666667 0.1598778 0.1536205), wk = 0.0092593 k( 29) = ( 0.1666667 0.1598778 0.3205643), wk = 0.0092593 k( 30) = ( 0.1666667 0.1598778 -0.5141545), wk = 0.0092593 k( 31) = ( 0.1666667 0.1598778 -0.3472107), wk = 0.0092593 k( 32) = ( 0.1666667 0.1598778 -0.1802670), wk = 0.0092593 k( 33) = ( 0.1666667 0.3266887 -0.0199848), wk = 0.0092593 k( 34) = ( 0.1666667 0.3266887 0.1469589), wk = 0.0092593 k( 35) = ( 0.1666667 0.3266887 0.3139027), wk = 0.0092593 k( 36) = ( 0.1666667 0.3266887 -0.5208161), wk = 0.0092593 k( 37) = ( 0.1666667 0.3266887 -0.3538724), wk = 0.0092593 k( 38) = ( 0.1666667 0.3266887 -0.1869286), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5073654 0.0133232), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5073654 0.1802670), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5073654 0.3472107), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5073654 -0.4875081), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5073654 -0.3205643), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5073654 -0.1536205), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3405546 0.0066616), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3405546 0.1736054), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3405546 0.3405491), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3405546 -0.4941697), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3405546 -0.3272259), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3405546 -0.1602822), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1737438 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1737438 0.1669438), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1737438 0.3338875), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1737438 -0.5008313), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1737438 -0.3338875), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1737438 -0.1669438), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0138659 -0.0133232), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0138659 0.1536205), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0138659 0.3205643), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0138659 -0.5141545), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0138659 -0.3472107), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0138659 -0.1802670), wk = 0.0092593 k( 63) = ( 0.3333333 0.1529449 -0.0199848), wk = 0.0092593 k( 64) = ( 0.3333333 0.1529449 0.1469589), wk = 0.0092593 k( 65) = ( 0.3333333 0.1529449 0.3139027), wk = 0.0092593 k( 66) = ( 0.3333333 0.1529449 -0.5208161), wk = 0.0092593 k( 67) = ( 0.3333333 0.1529449 -0.3538724), wk = 0.0092593 k( 68) = ( 0.3333333 0.1529449 -0.1869286), wk = 0.0092593 k( 69) = ( 0.3333333 0.3197557 -0.0266464), wk = 0.0092593 k( 70) = ( 0.3333333 0.3197557 0.1402973), wk = 0.0092593 k( 71) = ( 0.3333333 0.3197557 0.3072411), wk = 0.0092593 k( 72) = ( 0.3333333 0.3197557 -0.5274777), wk = 0.0092593 k( 73) = ( 0.3333333 0.3197557 -0.3605340), wk = 0.0092593 k( 74) = ( 0.3333333 0.3197557 -0.1935902), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5142983 0.0066616), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5142983 0.1736054), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5142983 0.3405491), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5142983 -0.4941697), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5142983 -0.3272259), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5142983 -0.1602822), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3474875 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3474875 0.1669438), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3474875 0.3338875), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3474875 -0.5008313), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3474875 -0.3338875), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3474875 -0.1669438), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1806767 -0.0066616), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1806767 0.1602822), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1806767 0.3272259), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1806767 -0.5074929), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1806767 -0.3405491), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1806767 -0.1736054), wk = 0.0092593 k( 93) = ( -0.5000000 0.0207989 0.0199848), wk = 0.0046296 k( 94) = ( -0.5000000 0.0207989 0.1869286), wk = 0.0092593 k( 95) = ( -0.5000000 0.0207989 0.3538724), wk = 0.0092593 k( 96) = ( -0.5000000 0.0207989 -0.4808465), wk = 0.0046296 k( 97) = ( -0.5000000 0.1876097 0.0133232), wk = 0.0092593 k( 98) = ( -0.5000000 0.1876097 0.1802670), wk = 0.0092593 k( 99) = ( -0.5000000 0.1876097 0.3472107), wk = 0.0092593 k( 100) = ( -0.5000000 0.1876097 -0.4875081), wk = 0.0092593 k( 101) = ( -0.5000000 0.1876097 -0.3205643), wk = 0.0092593 k( 102) = ( -0.5000000 0.1876097 -0.1536205), wk = 0.0092593 k( 103) = ( -0.5000000 0.3544205 0.0066616), wk = 0.0092593 k( 104) = ( -0.5000000 0.3544205 0.1736054), wk = 0.0092593 k( 105) = ( -0.5000000 0.3544205 0.3405491), wk = 0.0092593 k( 106) = ( -0.5000000 0.3544205 -0.4941697), wk = 0.0092593 k( 107) = ( -0.5000000 0.3544205 -0.3272259), wk = 0.0092593 k( 108) = ( -0.5000000 0.3544205 -0.1602822), wk = 0.0092593 k( 109) = ( -0.5000000 -0.4796335 0.0399697), wk = 0.0046296 k( 110) = ( -0.5000000 -0.4796335 0.2069134), wk = 0.0092593 k( 111) = ( -0.5000000 -0.4796335 0.3738572), wk = 0.0092593 k( 112) = ( -0.5000000 -0.4796335 -0.4608616), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 60083 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 29153 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 166, 42) NL pseudopotentials 0.11 Mb ( 83, 90) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1253) G-vector shells 0.01 Mb ( 1064) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 166, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.12 Mb ( 90, 2, 42) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 33.97712, renormalised to 34.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 45.3 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 65.4 secs total energy = -185.62429625 Ry Harris-Foulkes estimate = -186.37891117 Ry estimated scf accuracy < 1.72628536 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 82.1 secs total energy = -185.98174902 Ry Harris-Foulkes estimate = -185.98992828 Ry estimated scf accuracy < 0.04369498 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 4.7 total cpu time spent up to now is 106.8 secs total energy = -186.00140366 Ry Harris-Foulkes estimate = -186.00699505 Ry estimated scf accuracy < 0.02054737 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-05, avg # of iterations = 1.2 total cpu time spent up to now is 118.7 secs total energy = -186.00299301 Ry Harris-Foulkes estimate = -186.00362117 Ry estimated scf accuracy < 0.00305377 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-06, avg # of iterations = 3.6 total cpu time spent up to now is 139.9 secs total energy = -186.00352639 Ry Harris-Foulkes estimate = -186.00423611 Ry estimated scf accuracy < 0.00205265 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 151.9 secs total energy = -186.00345311 Ry Harris-Foulkes estimate = -186.00364976 Ry estimated scf accuracy < 0.00053884 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 2.7 total cpu time spent up to now is 167.9 secs total energy = -186.00366289 Ry Harris-Foulkes estimate = -186.00366247 Ry estimated scf accuracy < 0.00001212 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 4.0 total cpu time spent up to now is 191.2 secs total energy = -186.00366723 Ry Harris-Foulkes estimate = -186.00367571 Ry estimated scf accuracy < 0.00003319 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 1.7 total cpu time spent up to now is 203.8 secs total energy = -186.00366684 Ry Harris-Foulkes estimate = -186.00366924 Ry estimated scf accuracy < 0.00000716 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 221.2 secs total energy = -186.00367019 Ry Harris-Foulkes estimate = -186.00367016 Ry estimated scf accuracy < 0.00000050 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 238.8 secs total energy = -186.00367004 Ry Harris-Foulkes estimate = -186.00367024 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 1.8 total cpu time spent up to now is 251.6 secs total energy = -186.00367009 Ry Harris-Foulkes estimate = -186.00367010 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 272.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3641 PWs) bands (ev): -20.6511 -20.6511 -18.8914 -18.8914 -14.3797 -14.3797 -14.3289 -14.3289 -7.4302 -7.4302 -5.3387 -5.3387 -4.5021 -4.5021 -4.4808 -4.4808 -2.9717 -2.9717 -2.7309 -2.7309 -2.6295 -2.6295 1.8088 1.8088 1.8135 1.8135 2.3627 2.3627 2.3916 2.3916 2.6930 2.6930 2.8561 2.8561 9.2009 9.2009 10.1137 10.1137 10.3335 10.3335 10.6428 10.6428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1669 ( 3659 PWs) bands (ev): -20.6454 -20.6454 -18.8820 -18.8817 -14.4019 -14.3994 -14.3394 -14.3390 -7.5265 -7.5222 -5.3566 -5.3200 -4.5506 -4.5000 -4.4622 -4.4488 -3.0200 -2.8763 -2.7511 -2.7378 -2.4170 -2.3025 1.7371 1.7447 1.7520 1.7539 2.2299 2.2422 2.3503 2.3523 2.7900 2.8135 2.8443 2.8467 9.2842 9.3904 9.8183 9.9474 10.2038 10.2225 10.7143 10.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3339 ( 3641 PWs) bands (ev): -20.6340 -20.6340 -18.8626 -18.8623 -14.4603 -14.4578 -14.3435 -14.3432 -7.6957 -7.6917 -5.3549 -5.3164 -4.5605 -4.5028 -4.4408 -4.4334 -2.9779 -2.8872 -2.7463 -2.7386 -1.8645 -1.7963 1.5556 1.5637 1.6403 1.6419 2.1919 2.1958 2.2952 2.2959 2.8124 2.8138 2.8529 2.8703 8.7944 8.8669 9.8965 9.9897 10.1521 10.1701 11.0670 11.0903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5008 ( 3654 PWs) bands (ev): -20.6283 -20.6283 -18.8525 -18.8525 -14.4908 -14.4908 -14.3430 -14.3430 -7.7708 -7.7708 -5.3338 -5.3338 -4.5282 -4.5282 -4.4321 -4.4321 -2.9244 -2.9244 -2.7409 -2.7409 -1.5696 -1.5696 1.4628 1.4628 1.5910 1.5910 2.2292 2.2292 2.2674 2.2674 2.7934 2.7934 2.8609 2.8609 8.4105 8.4105 10.0132 10.0132 10.1892 10.1892 11.4017 11.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.0067 ( 3659 PWs) bands (ev): -20.6454 -20.6454 -18.8820 -18.8817 -14.4019 -14.3994 -14.3394 -14.3390 -7.5265 -7.5222 -5.3566 -5.3200 -4.5506 -4.5000 -4.4622 -4.4488 -3.0200 -2.8763 -2.7511 -2.7378 -2.4170 -2.3025 1.7371 1.7447 1.7520 1.7539 2.2299 2.2422 2.3503 2.3523 2.7900 2.8135 2.8443 2.8467 9.2842 9.3904 9.8183 9.9474 10.2038 10.2225 10.7143 10.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.1603 ( 3649 PWs) bands (ev): -20.6414 -20.6413 -18.8697 -18.8694 -14.4156 -14.4142 -14.3554 -14.3547 -7.6313 -7.6273 -5.3495 -5.3247 -4.5176 -4.5069 -4.4789 -4.4453 -2.9924 -2.8246 -2.6158 -2.5384 -2.3675 -2.2854 1.6633 1.6686 1.6901 1.6922 2.2036 2.2134 2.4337 2.4362 2.7891 2.8099 2.8802 2.8826 9.2536 9.3538 9.6009 9.6371 10.0082 10.0668 10.8144 10.8311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.3272 ( 3649 PWs) bands (ev): -20.6316 -20.6316 -18.8471 -18.8468 -14.4689 -14.4648 -14.3685 -14.3641 -7.7993 -7.7954 -5.3488 -5.3272 -4.5326 -4.5075 -4.4564 -4.4422 -2.9791 -2.8458 -2.5580 -2.4362 -1.9116 -1.8528 1.4800 1.4870 1.6002 1.6040 2.1867 2.1942 2.4114 2.4186 2.8547 2.8691 2.8891 2.8971 8.6755 8.7365 9.4575 9.5486 10.0025 10.0723 11.2304 11.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.5075 ( 3640 PWs) bands (ev): -20.6258 -20.6258 -18.8369 -18.8365 -14.5015 -14.4953 -14.3709 -14.3643 -7.8665 -7.8636 -5.3540 -5.3251 -4.5496 -4.5092 -4.4522 -4.4252 -2.9762 -2.8627 -2.5626 -2.4320 -1.6018 -1.5553 1.3173 1.3236 1.5661 1.5692 2.2296 2.2365 2.3303 2.3402 2.8407 2.8432 2.9484 2.9635 8.3035 8.3107 9.5347 9.6102 10.0744 10.1334 11.6138 11.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.3405 ( 3638 PWs) bands (ev): -20.6299 -20.6299 -18.8498 -18.8493 -14.4733 -14.4644 -14.3707 -14.3623 -7.7817 -7.7766 -5.3700 -5.3129 -4.5841 -4.4947 -4.4446 -4.4317 -2.9946 -2.8579 -2.6078 -2.4736 -1.8030 -1.6849 1.3210 1.3287 1.6167 1.6205 2.1367 2.1458 2.3559 2.3578 2.8213 2.8256 2.9797 3.0004 8.7310 8.8105 9.6314 9.7091 10.0666 10.1459 11.2896 11.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.1736 ( 3651 PWs) bands (ev): -20.6397 -20.6396 -18.8724 -18.8719 -14.4207 -14.4126 -14.3592 -14.3521 -7.6113 -7.6053 -5.3712 -5.3116 -4.5854 -4.5023 -4.4508 -4.4331 -3.0314 -2.8381 -2.7224 -2.5963 -2.2330 -2.0743 1.5564 1.5662 1.7194 1.7210 2.0994 2.1076 2.3725 2.3751 2.8230 2.8272 2.9078 2.9323 9.3018 9.4950 9.7282 9.9299 10.0015 10.1072 10.8361 10.8685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.0133 ( 3641 PWs) bands (ev): -20.6340 -20.6340 -18.8626 -18.8623 -14.4603 -14.4578 -14.3435 -14.3432 -7.6957 -7.6917 -5.3549 -5.3164 -4.5605 -4.5028 -4.4408 -4.4334 -2.9779 -2.8872 -2.7463 -2.7386 -1.8645 -1.7963 1.5556 1.5637 1.6403 1.6419 2.1919 2.1957 2.2952 2.2959 2.8124 2.8138 2.8529 2.8703 8.7944 8.8669 9.8965 9.9897 10.1521 10.1701 11.0670 11.0903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.1536 ( 3649 PWs) bands (ev): -20.6316 -20.6316 -18.8471 -18.8468 -14.4689 -14.4648 -14.3685 -14.3641 -7.7993 -7.7954 -5.3488 -5.3272 -4.5326 -4.5075 -4.4564 -4.4422 -2.9791 -2.8458 -2.5580 -2.4362 -1.9116 -1.8528 1.4800 1.4870 1.6003 1.6041 2.1867 2.1942 2.4114 2.4186 2.8547 2.8691 2.8891 2.8971 8.6755 8.7365 9.4575 9.5486 10.0025 10.0723 11.2304 11.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.3206 ( 3652 PWs) bands (ev): -20.6251 -20.6251 -18.8181 -18.8178 -14.4985 -14.4977 -14.4002 -14.3988 -7.9660 -7.9626 -5.3490 -5.3456 -4.5317 -4.5286 -4.4544 -4.4451 -2.9525 -2.8700 -2.0825 -2.0325 -1.8625 -1.8196 1.3313 1.3324 1.4760 1.4780 2.2304 2.2364 2.4941 2.4954 2.9434 2.9599 2.9774 2.9795 8.4280 8.4566 8.6962 8.7312 9.9967 10.0382 11.6500 11.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.5142 ( 3636 PWs) bands (ev): -20.6210 -20.6210 -18.8046 -18.8043 -14.5262 -14.5189 -14.4123 -14.4048 -8.0334 -8.0304 -5.3673 -5.3391 -4.5674 -4.5241 -4.4525 -4.4279 -2.9394 -2.8849 -2.0717 -1.9591 -1.6574 -1.5542 1.1793 1.1858 1.4458 1.4462 2.3198 2.3256 2.4144 2.4272 2.9475 2.9530 3.0737 3.0870 8.0788 8.0989 8.6033 8.6390 10.0309 10.0565 11.9810 11.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.3472 ( 3653 PWs) bands (ev): -20.6234 -20.6234 -18.8209 -18.8203 -14.5071 -14.4944 -14.4052 -14.3926 -7.9509 -7.9460 -5.3768 -5.3226 -4.5897 -4.4924 -4.4607 -4.4261 -2.9609 -2.8817 -2.2470 -2.0969 -1.7069 -1.5400 1.1331 1.1411 1.5120 1.5149 2.2168 2.2271 2.3923 2.3944 2.8820 2.8864 3.1000 3.1184 8.4298 8.5229 8.8666 8.8936 10.0679 10.1053 11.7397 11.7569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.1803 ( 3638 PWs) bands (ev): -20.6299 -20.6299 -18.8498 -18.8493 -14.4733 -14.4644 -14.3707 -14.3623 -7.7817 -7.7766 -5.3700 -5.3129 -4.5841 -4.4947 -4.4446 -4.4317 -2.9946 -2.8579 -2.6077 -2.4736 -1.8030 -1.6849 1.3210 1.3287 1.6167 1.6205 2.1367 2.1458 2.3559 2.3578 2.8213 2.8256 2.9797 3.0004 8.7310 8.8105 9.6314 9.7091 10.0666 10.1459 11.2896 11.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.0200 ( 3654 PWs) bands (ev): -20.6283 -20.6283 -18.8525 -18.8525 -14.4908 -14.4908 -14.3430 -14.3430 -7.7708 -7.7708 -5.3338 -5.3338 -4.5282 -4.5282 -4.4321 -4.4321 -2.9244 -2.9244 -2.7409 -2.7409 -1.5696 -1.5696 1.4628 1.4628 1.5910 1.5910 2.2292 2.2292 2.2674 2.2674 2.7934 2.7934 2.8609 2.8609 8.4105 8.4105 10.0132 10.0132 10.1892 10.1892 11.4017 11.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.1869 ( 3640 PWs) bands (ev): -20.6258 -20.6258 -18.8369 -18.8365 -14.5015 -14.4953 -14.3709 -14.3643 -7.8665 -7.8636 -5.3540 -5.3251 -4.5496 -4.5092 -4.4522 -4.4252 -2.9762 -2.8627 -2.5626 -2.4320 -1.6018 -1.5553 1.3173 1.3236 1.5661 1.5692 2.2296 2.2365 2.3303 2.3402 2.8407 2.8432 2.9484 2.9635 8.3035 8.3107 9.5347 9.6102 10.0744 10.1334 11.6138 11.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.3539 ( 3636 PWs) bands (ev): -20.6210 -20.6210 -18.8046 -18.8043 -14.5262 -14.5189 -14.4123 -14.4048 -8.0334 -8.0304 -5.3673 -5.3391 -4.5674 -4.5241 -4.4525 -4.4279 -2.9394 -2.8849 -2.0717 -1.9591 -1.6574 -1.5542 1.1793 1.1858 1.4458 1.4462 2.3198 2.3256 2.4144 2.4272 2.9475 2.9530 3.0737 3.0870 8.0788 8.0989 8.6033 8.6390 10.0309 10.0565 11.9812 11.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004-0.4808 ( 3638 PWs) bands (ev): -20.6185 -20.6185 -18.7880 -18.7880 -14.5407 -14.5407 -14.4235 -14.4235 -8.1066 -8.1066 -5.3609 -5.3609 -4.5587 -4.5587 -4.4368 -4.4368 -2.9022 -2.9022 -1.7855 -1.7855 -1.6273 -1.6273 1.1603 1.1603 1.3774 1.3774 2.3710 2.3710 2.4948 2.4948 3.0502 3.0502 3.0602 3.0602 7.9023 7.9023 8.2194 8.2194 10.0170 10.0170 12.1066 12.1069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0069-0.0067 ( 3659 PWs) bands (ev): -20.6454 -20.6454 -18.8820 -18.8817 -14.4019 -14.3994 -14.3394 -14.3390 -7.5265 -7.5222 -5.3566 -5.3200 -4.5506 -4.5000 -4.4622 -4.4488 -3.0200 -2.8763 -2.7511 -2.7378 -2.4170 -2.3025 1.7371 1.7447 1.7520 1.7539 2.2299 2.2422 2.3503 2.3523 2.7900 2.8135 2.8443 2.8467 9.2842 9.3904 9.8183 9.9474 10.2038 10.2225 10.7143 10.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0069 0.1603 ( 3649 PWs) bands (ev): -20.6414 -20.6413 -18.8697 -18.8694 -14.4156 -14.4142 -14.3554 -14.3547 -7.6313 -7.6273 -5.3495 -5.3247 -4.5176 -4.5069 -4.4789 -4.4453 -2.9924 -2.8246 -2.6158 -2.5384 -2.3675 -2.2854 1.6633 1.6686 1.6902 1.6922 2.2036 2.2134 2.4337 2.4362 2.7891 2.8099 2.8802 2.8826 9.2536 9.3538 9.6009 9.6371 10.0082 10.0668 10.8144 10.8311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0069 0.3272 ( 3649 PWs) bands (ev): -20.6316 -20.6316 -18.8471 -18.8468 -14.4689 -14.4648 -14.3685 -14.3641 -7.7993 -7.7954 -5.3488 -5.3272 -4.5326 -4.5075 -4.4564 -4.4422 -2.9791 -2.8458 -2.5580 -2.4362 -1.9116 -1.8528 1.4800 1.4870 1.6003 1.6040 2.1867 2.1942 2.4114 2.4186 2.8547 2.8691 2.8891 2.8971 8.6755 8.7365 9.4575 9.5486 10.0025 10.0723 11.2304 11.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0069-0.5075 ( 3640 PWs) bands (ev): -20.6258 -20.6258 -18.8369 -18.8365 -14.5015 -14.4953 -14.3709 -14.3643 -7.8665 -7.8636 -5.3540 -5.3251 -4.5496 -4.5092 -4.4522 -4.4252 -2.9762 -2.8627 -2.5626 -2.4320 -1.6018 -1.5553 1.3173 1.3235 1.5661 1.5692 2.2296 2.2365 2.3303 2.3402 2.8407 2.8432 2.9484 2.9635 8.3035 8.3107 9.5347 9.6102 10.0744 10.1334 11.6138 11.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0069-0.3405 ( 3638 PWs) bands (ev): -20.6299 -20.6299 -18.8498 -18.8493 -14.4733 -14.4644 -14.3707 -14.3623 -7.7817 -7.7766 -5.3700 -5.3129 -4.5841 -4.4947 -4.4446 -4.4317 -2.9946 -2.8579 -2.6078 -2.4736 -1.8030 -1.6849 1.3210 1.3287 1.6168 1.6205 2.1367 2.1458 2.3559 2.3578 2.8213 2.8256 2.9797 3.0004 8.7310 8.8105 9.6314 9.7091 10.0666 10.1459 11.2896 11.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0069-0.1736 ( 3651 PWs) bands (ev): -20.6397 -20.6396 -18.8724 -18.8719 -14.4207 -14.4126 -14.3592 -14.3521 -7.6113 -7.6053 -5.3712 -5.3116 -4.5854 -4.5023 -4.4508 -4.4331 -3.0314 -2.8381 -2.7224 -2.5963 -2.2330 -2.0743 1.5564 1.5662 1.7194 1.7210 2.0994 2.1076 2.3725 2.3751 2.8230 2.8272 2.9078 2.9323 9.3018 9.4950 9.7282 9.9299 10.0015 10.1072 10.8361 10.8685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1599-0.0133 ( 3649 PWs) bands (ev): -20.6414 -20.6413 -18.8697 -18.8694 -14.4156 -14.4142 -14.3554 -14.3547 -7.6313 -7.6273 -5.3495 -5.3247 -4.5176 -4.5069 -4.4789 -4.4453 -2.9924 -2.8246 -2.6158 -2.5384 -2.3675 -2.2854 1.6633 1.6686 1.6902 1.6922 2.2036 2.2134 2.4337 2.4362 2.7891 2.8099 2.8802 2.8826 9.2536 9.3538 9.6009 9.6371 10.0082 10.0668 10.8144 10.8311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1599 0.1536 ( 3641 PWs) bands (ev): -20.6384 -20.6384 -18.8558 -18.8558 -14.4236 -14.4236 -14.3725 -14.3725 -7.7489 -7.7489 -5.3412 -5.3412 -4.5114 -4.5113 -4.4677 -4.4677 -2.7037 -2.7037 -2.4695 -2.4688 -2.3993 -2.3993 1.6169 1.6169 1.6267 1.6276 2.4102 2.4102 2.4337 2.4351 2.7158 2.7158 2.9434 2.9434 9.2085 9.2085 9.4686 9.4686 9.5908 9.5954 10.9509 10.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1599 0.3206 ( 3644 PWs) bands (ev): -20.6297 -20.6296 -18.8318 -18.8317 -14.4711 -14.4710 -14.3854 -14.3854 -7.9198 -7.9190 -5.3526 -5.3475 -4.5354 -4.5301 -4.4692 -4.4620 -2.6556 -2.6317 -2.4569 -2.4555 -1.9522 -1.9330 1.5047 1.5079 1.5247 1.5276 2.3923 2.3927 2.4102 2.4118 2.8086 2.8128 2.9642 2.9649 8.5552 8.6033 9.3043 9.3594 9.4839 9.4884 11.4133 11.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1599-0.5142 ( 3657 PWs) bands (ev): -20.6239 -20.6239 -18.8215 -18.8211 -14.5052 -14.5029 -14.3867 -14.3864 -7.9793 -7.9772 -5.3601 -5.3470 -4.5499 -4.5408 -4.4638 -4.4578 -2.6772 -2.6242 -2.4752 -2.4739 -1.6423 -1.5839 1.3824 1.3857 1.4619 1.4627 2.2817 2.2821 2.3855 2.3884 2.9250 2.9279 2.9592 2.9687 8.1973 8.2129 9.3581 9.3659 9.5940 9.6034 11.8307 11.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1599-0.3472 ( 3637 PWs) bands (ev): -20.6268 -20.6268 -18.8358 -18.8352 -14.4793 -14.4744 -14.3875 -14.3866 -7.8825 -7.8768 -5.3706 -5.3303 -4.5704 -4.5279 -4.4582 -4.4419 -2.7986 -2.6311 -2.5398 -2.5091 -1.7705 -1.6321 1.2872 1.2927 1.5125 1.5149 2.1518 2.1538 2.4034 2.4071 2.8747 2.8802 3.0321 3.0526 8.6509 8.7464 9.4585 9.4835 9.7311 9.7555 11.4941 11.5042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1599-0.1803 ( 3648 PWs) bands (ev): -20.6356 -20.6355 -18.8599 -18.8593 -14.4297 -14.4252 -14.3764 -14.3761 -7.7063 -7.6997 -5.3670 -5.3194 -4.5635 -4.5164 -4.4615 -4.4327 -2.9726 -2.7413 -2.6036 -2.5352 -2.1406 -1.9850 1.4719 1.4799 1.6264 1.6293 2.0790 2.0822 2.4285 2.4320 2.8510 2.8562 2.9547 2.9786 9.2244 9.4248 9.5574 9.6391 9.8814 9.9761 10.9758 10.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3267-0.0200 ( 3649 PWs) bands (ev): -20.6316 -20.6316 -18.8471 -18.8468 -14.4689 -14.4648 -14.3685 -14.3641 -7.7993 -7.7954 -5.3488 -5.3272 -4.5326 -4.5075 -4.4564 -4.4422 -2.9791 -2.8458 -2.5580 -2.4362 -1.9116 -1.8528 1.4800 1.4870 1.6003 1.6041 2.1867 2.1942 2.4114 2.4186 2.8547 2.8691 2.8891 2.8971 8.6755 8.7365 9.4575 9.5486 10.0025 10.0723 11.2304 11.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3267 0.1470 ( 3644 PWs) bands (ev): -20.6297 -20.6296 -18.8318 -18.8317 -14.4711 -14.4710 -14.3854 -14.3854 -7.9198 -7.9190 -5.3526 -5.3475 -4.5354 -4.5301 -4.4692 -4.4620 -2.6556 -2.6317 -2.4569 -2.4555 -1.9522 -1.9330 1.5047 1.5079 1.5247 1.5276 2.3923 2.3927 2.4102 2.4118 2.8086 2.8128 2.9642 2.9649 8.5552 8.6033 9.3043 9.3594 9.4839 9.4884 11.4133 11.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3267 0.3139 ( 3642 PWs) bands (ev): -20.6235 -20.6235 -18.8030 -18.8030 -14.4971 -14.4970 -14.4177 -14.4177 -8.0912 -8.0908 -5.3747 -5.3684 -4.5610 -4.5588 -4.4954 -4.4839 -2.5865 -2.5593 -2.0538 -2.0308 -1.8968 -1.8932 1.3834 1.3859 1.4360 1.4374 2.4115 2.4118 2.5179 2.5180 2.9045 2.9066 3.0426 3.0435 8.3009 8.3188 8.5684 8.5954 9.3280 9.3700 11.8927 11.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3267-0.5208 ( 3631 PWs) bands (ev): -20.6193 -20.6193 -18.7896 -18.7893 -14.5252 -14.5204 -14.4288 -14.4244 -8.1505 -8.1471 -5.3877 -5.3713 -4.5858 -4.5617 -4.4970 -4.4858 -2.6191 -2.5741 -2.0586 -1.9685 -1.6691 -1.5652 1.2545 1.2629 1.3875 1.3934 2.3935 2.3952 2.4720 2.4790 3.0140 3.0205 3.0852 3.0967 7.9653 7.9965 8.4732 8.4939 9.3893 9.4156 12.2540 12.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3267-0.3539 ( 3639 PWs) bands (ev): -20.6212 -20.6212 -18.8056 -18.8049 -14.5082 -14.4970 -14.4280 -14.4173 -8.0524 -8.0458 -5.3831 -5.3510 -4.5840 -4.5294 -4.4865 -4.4626 -2.7522 -2.6260 -2.2266 -2.0858 -1.6813 -1.5181 1.1479 1.1551 1.4347 1.4394 2.2310 2.2373 2.4703 2.4774 2.9493 2.9558 3.1395 3.1605 8.3185 8.4196 8.7312 8.7757 9.5561 9.5960 11.9380 11.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3267-0.1869 ( 3652 PWs) bands (ev): -20.6274 -20.6273 -18.8343 -18.8336 -14.4787 -14.4680 -14.3993 -14.3885 -7.8747 -7.8679 -5.3654 -5.3287 -4.5577 -4.5006 -4.4690 -4.4455 -2.9473 -2.7625 -2.4619 -2.2956 -1.8095 -1.6877 1.2604 1.2674 1.5475 1.5505 2.1272 2.1321 2.4504 2.4589 2.8798 2.8859 3.0289 3.0515 8.6106 8.6806 9.3349 9.4566 9.8290 9.9318 11.4493 11.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5074 0.0133 ( 3640 PWs) bands (ev): -20.6258 -20.6258 -18.8369 -18.8365 -14.5015 -14.4953 -14.3709 -14.3643 -7.8665 -7.8636 -5.3540 -5.3251 -4.5496 -4.5092 -4.4522 -4.4252 -2.9762 -2.8627 -2.5626 -2.4320 -1.6018 -1.5553 1.3173 1.3235 1.5661 1.5692 2.2296 2.2365 2.3303 2.3402 2.8407 2.8432 2.9484 2.9635 8.3035 8.3107 9.5347 9.6102 10.0744 10.1334 11.6138 11.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5074 0.1803 ( 3657 PWs) bands (ev): -20.6239 -20.6239 -18.8215 -18.8211 -14.5052 -14.5029 -14.3867 -14.3864 -7.9793 -7.9772 -5.3601 -5.3470 -4.5499 -4.5408 -4.4638 -4.4578 -2.6772 -2.6242 -2.4752 -2.4739 -1.6423 -1.5839 1.3824 1.3857 1.4619 1.4627 2.2817 2.2821 2.3855 2.3884 2.9250 2.9279 2.9592 2.9687 8.1973 8.2129 9.3581 9.3659 9.5940 9.6034 11.8307 11.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5074 0.3472 ( 3631 PWs) bands (ev): -20.6193 -20.6193 -18.7896 -18.7893 -14.5252 -14.5204 -14.4288 -14.4244 -8.1505 -8.1471 -5.3877 -5.3713 -4.5858 -4.5617 -4.4970 -4.4858 -2.6191 -2.5741 -2.0586 -1.9685 -1.6692 -1.5652 1.2545 1.2629 1.3875 1.3934 2.3935 2.3952 2.4720 2.4791 3.0140 3.0205 3.0852 3.0967 7.9653 7.9965 8.4732 8.4939 9.3893 9.4156 12.2540 12.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5074-0.4875 ( 3627 PWs) bands (ev): -20.6167 -20.6167 -18.7731 -18.7728 -14.5396 -14.5389 -14.4451 -14.4438 -8.2147 -8.2097 -5.4012 -5.3796 -4.5887 -4.5870 -4.5095 -4.4820 -2.6582 -2.6065 -1.7829 -1.7360 -1.6039 -1.5810 1.1763 1.1763 1.3409 1.3415 2.4242 2.4270 2.5465 2.5490 3.0892 3.0925 3.1277 3.1435 7.7912 7.7976 8.1045 8.1173 9.4165 9.4208 12.3929 12.4053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5074-0.3206 ( 3639 PWs) bands (ev): -20.6187 -20.6187 -18.7893 -18.7887 -14.5273 -14.5178 -14.4404 -14.4306 -8.1249 -8.1178 -5.3897 -5.3591 -4.5755 -4.5522 -4.4978 -4.4577 -2.7789 -2.6682 -2.0353 -1.8985 -1.5929 -1.4856 1.1141 1.1207 1.3919 1.3950 2.3167 2.3212 2.5026 2.5158 3.0002 3.0071 3.1589 3.1810 7.9765 7.9945 8.4958 8.5554 9.5680 9.6026 12.1849 12.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5074-0.1536 ( 3656 PWs) bands (ev): -20.6233 -20.6233 -18.8212 -18.8206 -14.5084 -14.4971 -14.4025 -14.3905 -7.9501 -7.9437 -5.3669 -5.3316 -4.5440 -4.5225 -4.4769 -4.4247 -2.9518 -2.7884 -2.4174 -2.2343 -1.5725 -1.5011 1.1623 1.1700 1.5184 1.5211 2.2153 2.2176 2.4196 2.4373 2.8809 2.8877 3.0562 3.0783 8.1998 8.2053 9.3023 9.4310 9.8182 9.9186 11.8210 11.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3406 0.0067 ( 3638 PWs) bands (ev): -20.6299 -20.6299 -18.8498 -18.8493 -14.4733 -14.4644 -14.3707 -14.3623 -7.7817 -7.7766 -5.3700 -5.3129 -4.5841 -4.4947 -4.4446 -4.4317 -2.9946 -2.8579 -2.6078 -2.4736 -1.8030 -1.6849 1.3210 1.3287 1.6168 1.6205 2.1367 2.1458 2.3559 2.3578 2.8213 2.8256 2.9797 3.0004 8.7310 8.8105 9.6314 9.7091 10.0666 10.1459 11.2896 11.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3406 0.1736 ( 3637 PWs) bands (ev): -20.6268 -20.6268 -18.8358 -18.8352 -14.4793 -14.4744 -14.3875 -14.3866 -7.8825 -7.8768 -5.3706 -5.3303 -4.5704 -4.5279 -4.4582 -4.4419 -2.7986 -2.6311 -2.5398 -2.5091 -1.7705 -1.6321 1.2872 1.2927 1.5125 1.5149 2.1518 2.1538 2.4034 2.4071 2.8747 2.8802 3.0321 3.0526 8.6509 8.7464 9.4585 9.4835 9.7311 9.7555 11.4941 11.5042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3406 0.3405 ( 3639 PWs) bands (ev): -20.6212 -20.6212 -18.8056 -18.8049 -14.5082 -14.4970 -14.4280 -14.4173 -8.0524 -8.0458 -5.3831 -5.3510 -4.5840 -4.5294 -4.4865 -4.4626 -2.7522 -2.6260 -2.2266 -2.0858 -1.6813 -1.5181 1.1479 1.1551 1.4347 1.4394 2.2310 2.2373 2.4703 2.4774 2.9493 2.9558 3.1395 3.1605 8.3185 8.4196 8.7312 8.7757 9.5561 9.5960 11.9381 11.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3406-0.4942 ( 3639 PWs) bands (ev): -20.6187 -20.6187 -18.7893 -18.7887 -14.5273 -14.5178 -14.4404 -14.4306 -8.1249 -8.1178 -5.3897 -5.3591 -4.5755 -4.5522 -4.4978 -4.4577 -2.7789 -2.6682 -2.0353 -1.8985 -1.5929 -1.4856 1.1141 1.1207 1.3919 1.3950 2.3167 2.3212 2.5026 2.5158 3.0002 3.0071 3.1589 3.1810 7.9765 7.9945 8.4958 8.5554 9.5680 9.6026 12.1849 12.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3406-0.3272 ( 3643 PWs) bands (ev): -20.6218 -20.6217 -18.8040 -18.8033 -14.5007 -14.4985 -14.4299 -14.4280 -8.0456 -8.0380 -5.3671 -5.3601 -4.5411 -4.5402 -4.4828 -4.4743 -2.8333 -2.6988 -2.0694 -2.0198 -1.7405 -1.6294 1.1845 1.1868 1.4179 1.4204 2.2080 2.2094 2.5300 2.5343 2.9831 2.9892 3.1075 3.1312 8.3518 8.3950 8.6066 8.6535 9.6774 9.7215 11.8457 11.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3406-0.1603 ( 3652 PWs) bands (ev): -20.6274 -20.6273 -18.8343 -18.8336 -14.4787 -14.4680 -14.3993 -14.3885 -7.8747 -7.8679 -5.3654 -5.3287 -4.5577 -4.5006 -4.4690 -4.4455 -2.9473 -2.7625 -2.4619 -2.2956 -1.8095 -1.6877 1.2604 1.2674 1.5475 1.5505 2.1272 2.1321 2.4504 2.4589 2.8798 2.8859 3.0289 3.0515 8.6106 8.6806 9.3349 9.4566 9.8290 9.9318 11.4493 11.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1737-0.0000 ( 3651 PWs) bands (ev): -20.6397 -20.6396 -18.8724 -18.8719 -14.4207 -14.4126 -14.3592 -14.3521 -7.6113 -7.6053 -5.3712 -5.3116 -4.5854 -4.5023 -4.4508 -4.4331 -3.0314 -2.8381 -2.7224 -2.5963 -2.2330 -2.0743 1.5564 1.5662 1.7194 1.7210 2.0993 2.1076 2.3725 2.3751 2.8230 2.8272 2.9078 2.9323 9.3018 9.4950 9.7282 9.9299 10.0015 10.1072 10.8361 10.8685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1737 0.1669 ( 3648 PWs) bands (ev): -20.6356 -20.6355 -18.8599 -18.8593 -14.4297 -14.4252 -14.3764 -14.3761 -7.7063 -7.6997 -5.3670 -5.3194 -4.5635 -4.5164 -4.4615 -4.4327 -2.9726 -2.7413 -2.6036 -2.5352 -2.1406 -1.9850 1.4719 1.4799 1.6264 1.6293 2.0790 2.0822 2.4285 2.4320 2.8510 2.8562 2.9546 2.9786 9.2244 9.4248 9.5574 9.6391 9.8814 9.9760 10.9758 10.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1737 0.3339 ( 3652 PWs) bands (ev): -20.6274 -20.6273 -18.8343 -18.8336 -14.4787 -14.4680 -14.3993 -14.3885 -7.8747 -7.8679 -5.3654 -5.3287 -4.5577 -4.5006 -4.4690 -4.4455 -2.9473 -2.7625 -2.4619 -2.2956 -1.8095 -1.6877 1.2604 1.2674 1.5475 1.5505 2.1272 2.1321 2.4504 2.4589 2.8798 2.8859 3.0289 3.0515 8.6106 8.6806 9.3349 9.4566 9.8290 9.9318 11.4493 11.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1737-0.5008 ( 3656 PWs) bands (ev): -20.6233 -20.6233 -18.8212 -18.8206 -14.5084 -14.4971 -14.4026 -14.3905 -7.9501 -7.9437 -5.3669 -5.3316 -4.5440 -4.5225 -4.4769 -4.4247 -2.9518 -2.7884 -2.4174 -2.2343 -1.5725 -1.5011 1.1623 1.1700 1.5184 1.5211 2.2153 2.2176 2.4196 2.4373 2.8809 2.8877 3.0562 3.0783 8.1998 8.2053 9.3023 9.4310 9.8182 9.9186 11.8210 11.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1737-0.3339 ( 3652 PWs) bands (ev): -20.6274 -20.6273 -18.8343 -18.8336 -14.4787 -14.4680 -14.3993 -14.3885 -7.8747 -7.8679 -5.3654 -5.3287 -4.5577 -4.5006 -4.4690 -4.4455 -2.9473 -2.7625 -2.4619 -2.2956 -1.8095 -1.6877 1.2604 1.2674 1.5475 1.5505 2.1272 2.1321 2.4505 2.4589 2.8798 2.8859 3.0289 3.0515 8.6106 8.6806 9.3349 9.4566 9.8290 9.9318 11.4493 11.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1737-0.1669 ( 3648 PWs) bands (ev): -20.6356 -20.6355 -18.8599 -18.8593 -14.4297 -14.4252 -14.3764 -14.3761 -7.7063 -7.6997 -5.3670 -5.3194 -4.5635 -4.5164 -4.4615 -4.4327 -2.9726 -2.7413 -2.6036 -2.5352 -2.1406 -1.9850 1.4719 1.4799 1.6264 1.6293 2.0790 2.0822 2.4285 2.4320 2.8510 2.8562 2.9546 2.9786 9.2244 9.4248 9.5574 9.6391 9.8814 9.9760 10.9758 10.9927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0139-0.0133 ( 3641 PWs) bands (ev): -20.6340 -20.6340 -18.8626 -18.8623 -14.4603 -14.4579 -14.3435 -14.3432 -7.6957 -7.6917 -5.3549 -5.3164 -4.5605 -4.5028 -4.4408 -4.4334 -2.9779 -2.8872 -2.7463 -2.7386 -1.8645 -1.7963 1.5556 1.5637 1.6403 1.6419 2.1919 2.1957 2.2952 2.2959 2.8124 2.8138 2.8529 2.8703 8.7944 8.8669 9.8965 9.9897 10.1521 10.1701 11.0670 11.0903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0139 0.1536 ( 3649 PWs) bands (ev): -20.6316 -20.6316 -18.8471 -18.8468 -14.4690 -14.4648 -14.3685 -14.3641 -7.7993 -7.7954 -5.3488 -5.3272 -4.5326 -4.5075 -4.4564 -4.4422 -2.9791 -2.8458 -2.5580 -2.4362 -1.9116 -1.8528 1.4800 1.4870 1.6003 1.6041 2.1867 2.1942 2.4114 2.4186 2.8547 2.8691 2.8891 2.8971 8.6755 8.7365 9.4575 9.5486 10.0025 10.0723 11.2304 11.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0139 0.3206 ( 3652 PWs) bands (ev): -20.6251 -20.6251 -18.8181 -18.8178 -14.4985 -14.4977 -14.4002 -14.3988 -7.9660 -7.9626 -5.3490 -5.3456 -4.5317 -4.5286 -4.4544 -4.4451 -2.9525 -2.8700 -2.0825 -2.0325 -1.8625 -1.8196 1.3313 1.3324 1.4761 1.4780 2.2304 2.2364 2.4941 2.4954 2.9434 2.9599 2.9774 2.9795 8.4280 8.4566 8.6962 8.7311 9.9967 10.0382 11.6500 11.6541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0139-0.5142 ( 3636 PWs) bands (ev): -20.6210 -20.6210 -18.8046 -18.8043 -14.5262 -14.5189 -14.4123 -14.4048 -8.0334 -8.0304 -5.3673 -5.3391 -4.5674 -4.5241 -4.4525 -4.4279 -2.9394 -2.8849 -2.0717 -1.9591 -1.6574 -1.5542 1.1793 1.1858 1.4458 1.4462 2.3198 2.3256 2.4144 2.4272 2.9475 2.9530 3.0737 3.0870 8.0788 8.0989 8.6033 8.6390 10.0309 10.0565 11.9812 11.9919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0139-0.3472 ( 3653 PWs) bands (ev): -20.6234 -20.6234 -18.8209 -18.8203 -14.5071 -14.4944 -14.4052 -14.3926 -7.9509 -7.9460 -5.3768 -5.3226 -4.5897 -4.4924 -4.4607 -4.4261 -2.9609 -2.8817 -2.2470 -2.0969 -1.7069 -1.5400 1.1331 1.1411 1.5120 1.5149 2.2168 2.2271 2.3923 2.3944 2.8820 2.8864 3.1000 3.1184 8.4298 8.5229 8.8666 8.8936 10.0679 10.1053 11.7397 11.7570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0139-0.1803 ( 3638 PWs) bands (ev): -20.6299 -20.6299 -18.8498 -18.8493 -14.4733 -14.4644 -14.3707 -14.3623 -7.7817 -7.7766 -5.3700 -5.3129 -4.5841 -4.4947 -4.4446 -4.4317 -2.9946 -2.8579 -2.6077 -2.4736 -1.8030 -1.6849 1.3210 1.3287 1.6167 1.6205 2.1367 2.1458 2.3559 2.3578 2.8213 2.8256 2.9797 3.0004 8.7310 8.8105 9.6315 9.7091 10.0666 10.1459 11.2896 11.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1529-0.0200 ( 3649 PWs) bands (ev): -20.6316 -20.6316 -18.8471 -18.8468 -14.4690 -14.4648 -14.3685 -14.3641 -7.7993 -7.7954 -5.3488 -5.3272 -4.5326 -4.5075 -4.4564 -4.4422 -2.9791 -2.8458 -2.5580 -2.4362 -1.9116 -1.8528 1.4800 1.4870 1.6003 1.6041 2.1867 2.1942 2.4114 2.4186 2.8547 2.8691 2.8891 2.8971 8.6755 8.7365 9.4575 9.5486 10.0025 10.0723 11.2304 11.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1529 0.1470 ( 3644 PWs) bands (ev): -20.6297 -20.6296 -18.8318 -18.8317 -14.4712 -14.4710 -14.3854 -14.3854 -7.9198 -7.9190 -5.3526 -5.3475 -4.5354 -4.5301 -4.4692 -4.4620 -2.6556 -2.6317 -2.4569 -2.4555 -1.9522 -1.9330 1.5047 1.5079 1.5247 1.5276 2.3923 2.3927 2.4102 2.4118 2.8086 2.8128 2.9642 2.9649 8.5552 8.6033 9.3043 9.3594 9.4839 9.4884 11.4133 11.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1529 0.3139 ( 3642 PWs) bands (ev): -20.6235 -20.6235 -18.8030 -18.8030 -14.4971 -14.4970 -14.4177 -14.4177 -8.0912 -8.0908 -5.3747 -5.3684 -4.5610 -4.5588 -4.4954 -4.4839 -2.5865 -2.5593 -2.0538 -2.0308 -1.8968 -1.8932 1.3834 1.3859 1.4360 1.4374 2.4115 2.4118 2.5179 2.5180 2.9045 2.9066 3.0426 3.0435 8.3009 8.3188 8.5684 8.5954 9.3280 9.3700 11.8928 11.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1529-0.5208 ( 3631 PWs) bands (ev): -20.6193 -20.6193 -18.7896 -18.7893 -14.5252 -14.5204 -14.4288 -14.4244 -8.1505 -8.1471 -5.3877 -5.3713 -4.5858 -4.5617 -4.4970 -4.4858 -2.6191 -2.5741 -2.0586 -1.9685 -1.6691 -1.5652 1.2545 1.2629 1.3875 1.3934 2.3935 2.3952 2.4720 2.4790 3.0140 3.0206 3.0852 3.0967 7.9653 7.9965 8.4732 8.4939 9.3893 9.4156 12.2540 12.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1529-0.3539 ( 3639 PWs) bands (ev): -20.6212 -20.6212 -18.8056 -18.8049 -14.5082 -14.4970 -14.4280 -14.4173 -8.0524 -8.0458 -5.3831 -5.3510 -4.5840 -4.5294 -4.4865 -4.4626 -2.7522 -2.6259 -2.2266 -2.0858 -1.6813 -1.5181 1.1479 1.1551 1.4347 1.4394 2.2310 2.2373 2.4703 2.4774 2.9493 2.9558 3.1395 3.1605 8.3185 8.4196 8.7312 8.7757 9.5561 9.5960 11.9380 11.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1529-0.1869 ( 3652 PWs) bands (ev): -20.6274 -20.6273 -18.8343 -18.8336 -14.4787 -14.4680 -14.3993 -14.3885 -7.8747 -7.8679 -5.3654 -5.3287 -4.5577 -4.5006 -4.4690 -4.4455 -2.9473 -2.7625 -2.4619 -2.2956 -1.8095 -1.6877 1.2604 1.2674 1.5475 1.5505 2.1272 2.1321 2.4504 2.4589 2.8798 2.8859 3.0289 3.0515 8.6106 8.6806 9.3349 9.4566 9.8290 9.9318 11.4493 11.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3198-0.0266 ( 3652 PWs) bands (ev): -20.6251 -20.6251 -18.8181 -18.8178 -14.4985 -14.4977 -14.4002 -14.3988 -7.9660 -7.9626 -5.3490 -5.3456 -4.5317 -4.5286 -4.4544 -4.4451 -2.9525 -2.8700 -2.0825 -2.0325 -1.8625 -1.8196 1.3313 1.3324 1.4761 1.4780 2.2304 2.2364 2.4941 2.4954 2.9434 2.9599 2.9774 2.9795 8.4280 8.4566 8.6962 8.7311 9.9967 10.0382 11.6500 11.6541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3198 0.1403 ( 3642 PWs) bands (ev): -20.6235 -20.6235 -18.8030 -18.8030 -14.4971 -14.4970 -14.4177 -14.4177 -8.0912 -8.0908 -5.3747 -5.3684 -4.5610 -4.5588 -4.4954 -4.4839 -2.5865 -2.5593 -2.0538 -2.0308 -1.8968 -1.8932 1.3834 1.3859 1.4360 1.4374 2.4115 2.4118 2.5179 2.5180 2.9045 2.9066 3.0426 3.0435 8.3009 8.3188 8.5684 8.5954 9.3280 9.3700 11.8927 11.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3198 0.3072 ( 3654 PWs) bands (ev): -20.6186 -20.6186 -18.7733 -18.7733 -14.5078 -14.5078 -14.4561 -14.4561 -8.2697 -8.2697 -5.4129 -5.4129 -4.5980 -4.5980 -4.5631 -4.5631 -2.1323 -2.1323 -1.9064 -1.9058 -1.8755 -1.8755 1.3321 1.3321 1.3602 1.3614 2.5510 2.5510 2.5669 2.5680 3.0264 3.0264 3.1236 3.1236 8.0586 8.0586 8.2423 8.2463 8.6249 8.6249 12.4205 12.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3198-0.5275 ( 3623 PWs) bands (ev): -20.6153 -20.6153 -18.7586 -18.7583 -14.5307 -14.5283 -14.4665 -14.4660 -8.3317 -8.3277 -5.4347 -5.4231 -4.6258 -4.6169 -4.5818 -4.5743 -2.1629 -2.0499 -1.9464 -1.9232 -1.6329 -1.5309 1.2598 1.2653 1.3074 1.3074 2.5187 2.5201 2.5805 2.5840 3.1305 3.1338 3.1893 3.2049 7.7283 7.7747 8.1152 8.1224 8.5852 8.5945 12.7239 12.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3198-0.3605 ( 3625 PWs) bands (ev): -20.6169 -20.6169 -18.7742 -18.7735 -14.5174 -14.5128 -14.4627 -14.4622 -8.2303 -8.2225 -5.4121 -5.3963 -4.6001 -4.5904 -4.5387 -4.5259 -2.4397 -2.2599 -2.0442 -1.9826 -1.6126 -1.4661 1.1568 1.1578 1.3334 1.3351 2.3378 2.3402 2.5719 2.5771 3.0575 3.0644 3.2325 3.2573 8.0546 8.1726 8.2871 8.2992 8.8918 8.9458 12.3289 12.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3198-0.1936 ( 3643 PWs) bands (ev): -20.6218 -20.6217 -18.8040 -18.8033 -14.5008 -14.4985 -14.4299 -14.4280 -8.0456 -8.0380 -5.3671 -5.3601 -4.5411 -4.5402 -4.4828 -4.4743 -2.8333 -2.6988 -2.0694 -2.0198 -1.7405 -1.6294 1.1845 1.1868 1.4179 1.4204 2.2080 2.2094 2.5300 2.5343 2.9831 2.9892 3.1075 3.1312 8.3518 8.3950 8.6066 8.6535 9.6774 9.7215 11.8457 11.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5143 0.0067 ( 3636 PWs) bands (ev): -20.6210 -20.6210 -18.8046 -18.8043 -14.5262 -14.5189 -14.4123 -14.4048 -8.0334 -8.0304 -5.3673 -5.3391 -4.5674 -4.5241 -4.4525 -4.4279 -2.9394 -2.8849 -2.0717 -1.9591 -1.6574 -1.5542 1.1793 1.1858 1.4458 1.4462 2.3198 2.3256 2.4144 2.4272 2.9475 2.9530 3.0737 3.0870 8.0788 8.0989 8.6033 8.6390 10.0309 10.0565 11.9810 11.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5143 0.1736 ( 3631 PWs) bands (ev): -20.6193 -20.6193 -18.7896 -18.7893 -14.5252 -14.5204 -14.4288 -14.4244 -8.1505 -8.1471 -5.3877 -5.3713 -4.5858 -4.5617 -4.4970 -4.4858 -2.6191 -2.5741 -2.0586 -1.9685 -1.6692 -1.5652 1.2545 1.2629 1.3875 1.3934 2.3935 2.3952 2.4720 2.4790 3.0140 3.0206 3.0852 3.0966 7.9653 7.9965 8.4732 8.4939 9.3893 9.4156 12.2540 12.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5143 0.3405 ( 3623 PWs) bands (ev): -20.6153 -20.6153 -18.7586 -18.7583 -14.5307 -14.5283 -14.4665 -14.4660 -8.3317 -8.3277 -5.4347 -5.4231 -4.6258 -4.6169 -4.5818 -4.5743 -2.1629 -2.0499 -1.9464 -1.9232 -1.6329 -1.5309 1.2598 1.2653 1.3074 1.3074 2.5187 2.5201 2.5805 2.5840 3.1305 3.1338 3.1893 3.2049 7.7283 7.7747 8.1152 8.1224 8.5852 8.5945 12.7239 12.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5143-0.4942 ( 3624 PWs) bands (ev): -20.6130 -20.6130 -18.7426 -18.7422 -14.5418 -14.5403 -14.4830 -14.4824 -8.4015 -8.3967 -5.4623 -5.4404 -4.6572 -4.6439 -4.6115 -4.5957 -2.1389 -2.0229 -1.7561 -1.6739 -1.5601 -1.5098 1.2109 1.2143 1.2793 1.2796 2.5692 2.5718 2.6343 2.6370 3.1676 3.1715 3.2886 3.3074 7.5600 7.5794 7.8042 7.8296 8.4591 8.4784 12.8656 12.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5143-0.3272 ( 3620 PWs) bands (ev): -20.6147 -20.6147 -18.7582 -18.7576 -14.5341 -14.5262 -14.4779 -14.4704 -8.3091 -8.3016 -5.4385 -5.4085 -4.6283 -4.6128 -4.5695 -4.5415 -2.3712 -2.2056 -1.9284 -1.7773 -1.5484 -1.4319 1.1411 1.1473 1.3056 1.3092 2.4420 2.4449 2.5972 2.6070 3.1013 3.1079 3.2772 3.3030 7.7476 7.7774 8.0876 8.1632 8.7362 8.7925 12.6189 12.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5143-0.1603 ( 3639 PWs) bands (ev): -20.6187 -20.6187 -18.7893 -18.7887 -14.5273 -14.5178 -14.4404 -14.4306 -8.1249 -8.1178 -5.3897 -5.3591 -4.5755 -4.5522 -4.4978 -4.4577 -2.7789 -2.6682 -2.0353 -1.8985 -1.5929 -1.4856 1.1141 1.1207 1.3919 1.3950 2.3167 2.3212 2.5026 2.5158 3.0002 3.0071 3.1589 3.1810 7.9765 7.9945 8.4958 8.5554 9.5680 9.6026 12.1849 12.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3475 0.0000 ( 3653 PWs) bands (ev): -20.6234 -20.6234 -18.8209 -18.8203 -14.5071 -14.4944 -14.4052 -14.3926 -7.9509 -7.9460 -5.3768 -5.3226 -4.5897 -4.4924 -4.4607 -4.4261 -2.9609 -2.8817 -2.2470 -2.0969 -1.7069 -1.5400 1.1331 1.1411 1.5120 1.5149 2.2168 2.2271 2.3923 2.3944 2.8820 2.8864 3.1000 3.1184 8.4298 8.5229 8.8666 8.8936 10.0679 10.1053 11.7397 11.7570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3475 0.1669 ( 3639 PWs) bands (ev): -20.6212 -20.6212 -18.8056 -18.8049 -14.5082 -14.4970 -14.4280 -14.4173 -8.0524 -8.0458 -5.3831 -5.3510 -4.5840 -4.5294 -4.4865 -4.4626 -2.7522 -2.6259 -2.2267 -2.0858 -1.6814 -1.5181 1.1479 1.1551 1.4347 1.4394 2.2310 2.2373 2.4703 2.4774 2.9493 2.9558 3.1395 3.1605 8.3185 8.4196 8.7312 8.7757 9.5561 9.5960 11.9380 11.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3475 0.3339 ( 3625 PWs) bands (ev): -20.6169 -20.6169 -18.7742 -18.7735 -14.5174 -14.5128 -14.4627 -14.4622 -8.2303 -8.2225 -5.4121 -5.3963 -4.6001 -4.5904 -4.5387 -4.5259 -2.4397 -2.2599 -2.0442 -1.9826 -1.6126 -1.4661 1.1568 1.1578 1.3334 1.3351 2.3378 2.3402 2.5719 2.5771 3.0575 3.0644 3.2325 3.2573 8.0546 8.1726 8.2871 8.2992 8.8918 8.9458 12.3289 12.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3475-0.5008 ( 3620 PWs) bands (ev): -20.6147 -20.6147 -18.7582 -18.7576 -14.5341 -14.5262 -14.4779 -14.4704 -8.3091 -8.3016 -5.4385 -5.4085 -4.6283 -4.6128 -4.5695 -4.5415 -2.3712 -2.2056 -1.9284 -1.7773 -1.5484 -1.4319 1.1411 1.1473 1.3056 1.3092 2.4420 2.4449 2.5972 2.6070 3.1013 3.1079 3.2772 3.3030 7.7476 7.7774 8.0876 8.1632 8.7362 8.7925 12.6189 12.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3475-0.3339 ( 3625 PWs) bands (ev): -20.6169 -20.6169 -18.7742 -18.7735 -14.5174 -14.5128 -14.4627 -14.4622 -8.2303 -8.2225 -5.4121 -5.3963 -4.6001 -4.5904 -4.5387 -4.5259 -2.4397 -2.2599 -2.0442 -1.9826 -1.6126 -1.4661 1.1568 1.1578 1.3334 1.3351 2.3378 2.3402 2.5719 2.5771 3.0575 3.0644 3.2325 3.2573 8.0546 8.1726 8.2871 8.2992 8.8918 8.9458 12.3289 12.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3475-0.1669 ( 3639 PWs) bands (ev): -20.6212 -20.6212 -18.8056 -18.8049 -14.5082 -14.4970 -14.4280 -14.4173 -8.0524 -8.0458 -5.3831 -5.3510 -4.5840 -4.5294 -4.4865 -4.4626 -2.7522 -2.6259 -2.2266 -2.0858 -1.6814 -1.5181 1.1479 1.1551 1.4347 1.4394 2.2310 2.2372 2.4703 2.4774 2.9493 2.9558 3.1395 3.1605 8.3185 8.4196 8.7312 8.7757 9.5561 9.5960 11.9380 11.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1807-0.0067 ( 3638 PWs) bands (ev): -20.6299 -20.6299 -18.8498 -18.8493 -14.4733 -14.4644 -14.3707 -14.3623 -7.7817 -7.7766 -5.3700 -5.3129 -4.5841 -4.4947 -4.4446 -4.4317 -2.9946 -2.8579 -2.6078 -2.4736 -1.8030 -1.6849 1.3210 1.3287 1.6168 1.6205 2.1367 2.1458 2.3559 2.3578 2.8213 2.8256 2.9797 3.0004 8.7310 8.8105 9.6314 9.7091 10.0666 10.1459 11.2896 11.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1807 0.1603 ( 3652 PWs) bands (ev): -20.6274 -20.6273 -18.8343 -18.8336 -14.4787 -14.4680 -14.3993 -14.3885 -7.8747 -7.8679 -5.3654 -5.3287 -4.5577 -4.5006 -4.4690 -4.4455 -2.9473 -2.7625 -2.4619 -2.2956 -1.8095 -1.6877 1.2604 1.2674 1.5475 1.5505 2.1272 2.1321 2.4504 2.4589 2.8798 2.8859 3.0289 3.0515 8.6106 8.6806 9.3349 9.4566 9.8290 9.9318 11.4493 11.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1807 0.3272 ( 3643 PWs) bands (ev): -20.6218 -20.6217 -18.8040 -18.8033 -14.5008 -14.4985 -14.4299 -14.4280 -8.0456 -8.0380 -5.3671 -5.3601 -4.5411 -4.5402 -4.4828 -4.4743 -2.8333 -2.6988 -2.0694 -2.0198 -1.7405 -1.6294 1.1845 1.1868 1.4179 1.4204 2.2080 2.2094 2.5300 2.5343 2.9831 2.9892 3.1075 3.1312 8.3518 8.3950 8.6066 8.6535 9.6774 9.7215 11.8457 11.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1807-0.5075 ( 3639 PWs) bands (ev): -20.6187 -20.6187 -18.7893 -18.7887 -14.5273 -14.5178 -14.4404 -14.4306 -8.1249 -8.1178 -5.3897 -5.3591 -4.5755 -4.5522 -4.4978 -4.4577 -2.7789 -2.6682 -2.0353 -1.8985 -1.5929 -1.4856 1.1141 1.1207 1.3919 1.3950 2.3167 2.3212 2.5026 2.5158 3.0002 3.0071 3.1589 3.1810 7.9765 7.9945 8.4958 8.5554 9.5680 9.6026 12.1849 12.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1807-0.3405 ( 3639 PWs) bands (ev): -20.6212 -20.6212 -18.8056 -18.8049 -14.5082 -14.4970 -14.4280 -14.4173 -8.0524 -8.0458 -5.3831 -5.3510 -4.5840 -4.5294 -4.4865 -4.4626 -2.7522 -2.6259 -2.2266 -2.0858 -1.6813 -1.5181 1.1479 1.1551 1.4347 1.4394 2.2310 2.2372 2.4703 2.4774 2.9493 2.9558 3.1395 3.1605 8.3185 8.4196 8.7312 8.7757 9.5561 9.5960 11.9380 11.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1807-0.1736 ( 3637 PWs) bands (ev): -20.6268 -20.6268 -18.8358 -18.8352 -14.4793 -14.4744 -14.3875 -14.3866 -7.8825 -7.8768 -5.3706 -5.3303 -4.5704 -4.5279 -4.4582 -4.4419 -2.7986 -2.6311 -2.5398 -2.5091 -1.7705 -1.6321 1.2872 1.2927 1.5125 1.5149 2.1518 2.1538 2.4034 2.4071 2.8747 2.8802 3.0321 3.0526 8.6509 8.7463 9.4585 9.4835 9.7311 9.7555 11.4941 11.5042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0208 0.0200 ( 3654 PWs) bands (ev): -20.6283 -20.6283 -18.8525 -18.8525 -14.4908 -14.4908 -14.3430 -14.3430 -7.7708 -7.7708 -5.3338 -5.3338 -4.5282 -4.5282 -4.4321 -4.4321 -2.9244 -2.9244 -2.7409 -2.7409 -1.5696 -1.5696 1.4628 1.4628 1.5910 1.5910 2.2292 2.2292 2.2674 2.2674 2.7934 2.7934 2.8609 2.8609 8.4105 8.4105 10.0132 10.0132 10.1892 10.1892 11.4017 11.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0208 0.1869 ( 3640 PWs) bands (ev): -20.6258 -20.6258 -18.8369 -18.8365 -14.5015 -14.4953 -14.3709 -14.3643 -7.8665 -7.8636 -5.3540 -5.3251 -4.5496 -4.5092 -4.4522 -4.4252 -2.9762 -2.8627 -2.5626 -2.4320 -1.6018 -1.5553 1.3173 1.3235 1.5661 1.5692 2.2296 2.2365 2.3303 2.3402 2.8407 2.8432 2.9484 2.9635 8.3035 8.3107 9.5347 9.6102 10.0744 10.1334 11.6138 11.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0208 0.3539 ( 3636 PWs) bands (ev): -20.6210 -20.6210 -18.8046 -18.8043 -14.5262 -14.5189 -14.4123 -14.4048 -8.0334 -8.0304 -5.3673 -5.3391 -4.5674 -4.5241 -4.4525 -4.4279 -2.9394 -2.8849 -2.0717 -1.9591 -1.6574 -1.5542 1.1793 1.1858 1.4458 1.4462 2.3198 2.3256 2.4144 2.4272 2.9475 2.9530 3.0737 3.0870 8.0788 8.0989 8.6033 8.6390 10.0309 10.0565 11.9812 11.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0208-0.4808 ( 3638 PWs) bands (ev): -20.6185 -20.6185 -18.7880 -18.7880 -14.5407 -14.5407 -14.4235 -14.4235 -8.1066 -8.1066 -5.3609 -5.3609 -4.5587 -4.5587 -4.4368 -4.4368 -2.9022 -2.9022 -1.7855 -1.7855 -1.6273 -1.6273 1.1603 1.1603 1.3774 1.3774 2.3710 2.3710 2.4948 2.4948 3.0502 3.0502 3.0602 3.0602 7.9023 7.9023 8.2194 8.2194 10.0170 10.0170 12.1070 12.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1876 0.0133 ( 3640 PWs) bands (ev): -20.6258 -20.6258 -18.8369 -18.8365 -14.5015 -14.4953 -14.3709 -14.3643 -7.8665 -7.8636 -5.3540 -5.3251 -4.5496 -4.5092 -4.4522 -4.4252 -2.9762 -2.8627 -2.5626 -2.4320 -1.6018 -1.5553 1.3173 1.3235 1.5661 1.5692 2.2296 2.2365 2.3303 2.3402 2.8407 2.8432 2.9484 2.9635 8.3035 8.3107 9.5347 9.6102 10.0744 10.1334 11.6138 11.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1876 0.1803 ( 3657 PWs) bands (ev): -20.6239 -20.6239 -18.8215 -18.8211 -14.5052 -14.5029 -14.3867 -14.3863 -7.9793 -7.9772 -5.3601 -5.3470 -4.5499 -4.5408 -4.4638 -4.4578 -2.6772 -2.6242 -2.4752 -2.4739 -1.6423 -1.5839 1.3824 1.3857 1.4619 1.4627 2.2817 2.2821 2.3855 2.3884 2.9250 2.9279 2.9592 2.9687 8.1973 8.2129 9.3581 9.3659 9.5940 9.6034 11.8307 11.8429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1876 0.3472 ( 3631 PWs) bands (ev): -20.6193 -20.6193 -18.7896 -18.7893 -14.5252 -14.5204 -14.4288 -14.4244 -8.1505 -8.1471 -5.3877 -5.3713 -4.5858 -4.5617 -4.4970 -4.4858 -2.6191 -2.5741 -2.0586 -1.9685 -1.6692 -1.5652 1.2545 1.2629 1.3875 1.3934 2.3935 2.3952 2.4720 2.4791 3.0140 3.0205 3.0852 3.0966 7.9653 7.9965 8.4732 8.4939 9.3893 9.4156 12.2540 12.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1876-0.4875 ( 3627 PWs) bands (ev): -20.6167 -20.6167 -18.7731 -18.7728 -14.5396 -14.5389 -14.4451 -14.4438 -8.2147 -8.2097 -5.4012 -5.3796 -4.5887 -4.5870 -4.5095 -4.4820 -2.6582 -2.6065 -1.7829 -1.7360 -1.6039 -1.5810 1.1763 1.1763 1.3409 1.3415 2.4242 2.4270 2.5465 2.5490 3.0892 3.0925 3.1277 3.1435 7.7912 7.7976 8.1045 8.1173 9.4165 9.4208 12.3932 12.4053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1876-0.3206 ( 3639 PWs) bands (ev): -20.6187 -20.6187 -18.7893 -18.7887 -14.5273 -14.5178 -14.4404 -14.4306 -8.1249 -8.1178 -5.3897 -5.3591 -4.5755 -4.5522 -4.4978 -4.4577 -2.7789 -2.6682 -2.0353 -1.8985 -1.5929 -1.4856 1.1141 1.1207 1.3919 1.3950 2.3167 2.3212 2.5026 2.5158 3.0002 3.0071 3.1589 3.1810 7.9765 7.9945 8.4958 8.5554 9.5680 9.6026 12.1849 12.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1876-0.1536 ( 3656 PWs) bands (ev): -20.6233 -20.6233 -18.8212 -18.8206 -14.5084 -14.4971 -14.4025 -14.3905 -7.9501 -7.9437 -5.3669 -5.3316 -4.5440 -4.5225 -4.4769 -4.4247 -2.9518 -2.7884 -2.4174 -2.2343 -1.5725 -1.5011 1.1623 1.1700 1.5184 1.5211 2.2153 2.2176 2.4196 2.4373 2.8809 2.8877 3.0562 3.0783 8.1998 8.2053 9.3023 9.4310 9.8182 9.9186 11.8210 11.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3544 0.0067 ( 3636 PWs) bands (ev): -20.6210 -20.6210 -18.8046 -18.8043 -14.5262 -14.5189 -14.4123 -14.4048 -8.0334 -8.0304 -5.3673 -5.3391 -4.5674 -4.5241 -4.4525 -4.4279 -2.9394 -2.8849 -2.0717 -1.9591 -1.6574 -1.5542 1.1793 1.1858 1.4458 1.4462 2.3198 2.3256 2.4144 2.4272 2.9475 2.9530 3.0737 3.0870 8.0788 8.0989 8.6033 8.6390 10.0309 10.0565 11.9812 11.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3544 0.1736 ( 3631 PWs) bands (ev): -20.6193 -20.6193 -18.7896 -18.7893 -14.5252 -14.5204 -14.4288 -14.4244 -8.1505 -8.1471 -5.3877 -5.3713 -4.5858 -4.5617 -4.4970 -4.4858 -2.6191 -2.5741 -2.0586 -1.9685 -1.6692 -1.5652 1.2545 1.2629 1.3875 1.3934 2.3935 2.3952 2.4720 2.4791 3.0140 3.0205 3.0852 3.0966 7.9653 7.9965 8.4732 8.4939 9.3893 9.4156 12.2540 12.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3544 0.3405 ( 3623 PWs) bands (ev): -20.6153 -20.6153 -18.7586 -18.7583 -14.5307 -14.5283 -14.4665 -14.4660 -8.3317 -8.3277 -5.4347 -5.4231 -4.6258 -4.6169 -4.5818 -4.5743 -2.1629 -2.0499 -1.9464 -1.9232 -1.6329 -1.5309 1.2598 1.2653 1.3074 1.3074 2.5187 2.5201 2.5805 2.5840 3.1305 3.1338 3.1893 3.2049 7.7283 7.7747 8.1152 8.1224 8.5852 8.5945 12.7239 12.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3544-0.4942 ( 3624 PWs) bands (ev): -20.6130 -20.6130 -18.7426 -18.7422 -14.5418 -14.5403 -14.4830 -14.4824 -8.4015 -8.3967 -5.4623 -5.4404 -4.6572 -4.6439 -4.6115 -4.5957 -2.1389 -2.0229 -1.7562 -1.6739 -1.5601 -1.5098 1.2109 1.2143 1.2793 1.2796 2.5692 2.5718 2.6343 2.6370 3.1676 3.1715 3.2886 3.3074 7.5600 7.5794 7.8042 7.8296 8.4591 8.4784 12.8656 12.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3544-0.3272 ( 3620 PWs) bands (ev): -20.6147 -20.6147 -18.7582 -18.7576 -14.5341 -14.5262 -14.4779 -14.4704 -8.3091 -8.3016 -5.4385 -5.4085 -4.6283 -4.6128 -4.5695 -4.5415 -2.3712 -2.2056 -1.9284 -1.7773 -1.5484 -1.4319 1.1411 1.1473 1.3056 1.3092 2.4420 2.4449 2.5972 2.6070 3.1013 3.1079 3.2772 3.3030 7.7476 7.7774 8.0876 8.1632 8.7363 8.7925 12.6189 12.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3544-0.1603 ( 3639 PWs) bands (ev): -20.6187 -20.6187 -18.7893 -18.7887 -14.5273 -14.5178 -14.4404 -14.4306 -8.1249 -8.1178 -5.3897 -5.3591 -4.5755 -4.5522 -4.4978 -4.4577 -2.7789 -2.6682 -2.0353 -1.8985 -1.5929 -1.4856 1.1141 1.1207 1.3919 1.3950 2.3167 2.3212 2.5026 2.5158 3.0002 3.0071 3.1589 3.1810 7.9765 7.9945 8.4958 8.5554 9.5680 9.6026 12.1849 12.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4796 0.0400 ( 3638 PWs) bands (ev): -20.6185 -20.6185 -18.7880 -18.7880 -14.5407 -14.5407 -14.4235 -14.4235 -8.1066 -8.1066 -5.3609 -5.3609 -4.5587 -4.5587 -4.4368 -4.4368 -2.9022 -2.9022 -1.7855 -1.7855 -1.6273 -1.6273 1.1603 1.1603 1.3774 1.3774 2.3710 2.3710 2.4948 2.4948 3.0502 3.0502 3.0602 3.0602 7.9023 7.9023 8.2194 8.2194 10.0170 10.0170 12.1066 12.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4796 0.2069 ( 3627 PWs) bands (ev): -20.6167 -20.6167 -18.7731 -18.7728 -14.5396 -14.5389 -14.4451 -14.4438 -8.2147 -8.2097 -5.4012 -5.3796 -4.5887 -4.5870 -4.5095 -4.4820 -2.6582 -2.6065 -1.7829 -1.7360 -1.6039 -1.5810 1.1763 1.1763 1.3409 1.3415 2.4242 2.4270 2.5465 2.5490 3.0892 3.0925 3.1277 3.1435 7.7912 7.7976 8.1045 8.1173 9.4165 9.4208 12.3929 12.4053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4796 0.3739 ( 3624 PWs) bands (ev): -20.6130 -20.6130 -18.7426 -18.7422 -14.5418 -14.5403 -14.4830 -14.4823 -8.4015 -8.3967 -5.4623 -5.4404 -4.6572 -4.6439 -4.6115 -4.5957 -2.1389 -2.0229 -1.7562 -1.6739 -1.5601 -1.5098 1.2109 1.2143 1.2793 1.2796 2.5692 2.5718 2.6343 2.6370 3.1676 3.1715 3.2886 3.3074 7.5600 7.5794 7.8042 7.8296 8.4591 8.4784 12.8656 12.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4796-0.4609 ( 3636 PWs) bands (ev): -20.6112 -20.6112 -18.7268 -18.7268 -14.5481 -14.5481 -14.4961 -14.4961 -8.4828 -8.4828 -5.4824 -5.4824 -4.6829 -4.6829 -4.6535 -4.6535 -1.8233 -1.8233 -1.5989 -1.5989 -1.5847 -1.5847 1.2246 1.2246 1.2648 1.2648 2.6629 2.6629 2.6779 2.6779 3.2165 3.2165 3.3751 3.3751 7.4124 7.4124 7.5769 7.5769 8.1462 8.1462 13.0703 13.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6536 ev ! total energy = -186.00367013 Ry Harris-Foulkes estimate = -186.00367013 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.61218055 Ry hartree contribution = 47.54565648 Ry xc contribution = -50.44626766 Ry ewald contribution = -121.49087841 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file RbBrO3.save init_run : 11.57s CPU 21.91s WALL ( 1 calls) electrons : 223.28s CPU 227.23s WALL ( 1 calls) Called by init_run: wfcinit : 4.82s CPU 5.87s WALL ( 1 calls) potinit : 0.32s CPU 2.06s WALL ( 1 calls) Called by electrons: c_bands : 196.39s CPU 198.49s WALL ( 13 calls) sum_band : 24.81s CPU 25.22s WALL ( 13 calls) v_of_rho : 0.25s CPU 1.03s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.24s CPU 0.66s WALL ( 14 calls) newd : 1.77s CPU 1.88s WALL ( 14 calls) mix_rho : 0.29s CPU 1.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.71s WALL ( 3024 calls) cegterg : 189.85s CPU 191.58s WALL ( 1456 calls) Called by sum_band: sum_band:bec : 1.44s CPU 2.11s WALL ( 1456 calls) addusdens : 0.74s CPU 0.76s WALL ( 13 calls) Called by *egterg: h_psi : 103.85s CPU 107.11s WALL ( 5736 calls) s_psi : 7.81s CPU 8.00s WALL ( 5736 calls) g_psi : 0.20s CPU 0.27s WALL ( 4168 calls) cdiaghg : 46.64s CPU 46.16s WALL ( 5624 calls) cegterg:over : 14.91s CPU 13.60s WALL ( 4168 calls) cegterg:upda : 1.58s CPU 3.08s WALL ( 4168 calls) cegterg:last : 0.81s CPU 1.35s WALL ( 1456 calls) Called by h_psi: h_psi:vloc : 86.24s CPU 88.66s WALL ( 5736 calls) h_psi:vnl : 17.46s CPU 18.11s WALL ( 5736 calls) add_vuspsi : 4.32s CPU 6.30s WALL ( 5736 calls) General routines calbec : 17.64s CPU 15.63s WALL ( 7192 calls) fft : 0.59s CPU 1.95s WALL ( 418 calls) ffts : 0.07s CPU 0.50s WALL ( 108 calls) fftw : 96.56s CPU 98.67s WALL ( 768452 calls) interpolate : 0.14s CPU 0.59s WALL ( 108 calls) Parallel routines fft_scatter : 67.85s CPU 69.56s WALL ( 768978 calls) PWSCF : 4m 8.62s CPU 4m50.13s WALL This run was terminated on: 16:58:40 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=