Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:12 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 148 61 20 3599 950 192 Max 149 62 21 3600 965 195 Sum 5329 2209 751 129573 34463 6971 bravais-lattice index = 14 lattice parameter (alat) = 15.4107 a.u. unit-cell volume = 904.1133 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.410715 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.867376 celldm(5)= -0.867376 celldm(6)= 0.734753 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.734753 0.678335 0.000000 ) a(3) = ( -0.867376 -0.339167 0.364175 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.083171 1.372966 ) b(2) = ( 0.000000 1.474198 1.372966 ) b(3) = ( 0.000000 0.000000 2.745931 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Ba 10.00 137.32700 Ba( 1.00) Hg 12.00 200.59000 Hg( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.3432414), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.6864828), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 1.0297243), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.3729657), wk = 0.0034722 k( 6) = ( 0.0000000 0.2456997 0.2288276), wk = 0.0069444 k( 7) = ( 0.0000000 0.2456997 0.5720690), wk = 0.0069444 k( 8) = ( 0.0000000 0.2456997 0.9153104), wk = 0.0069444 k( 9) = ( 0.0000000 0.2456997 1.2585519), wk = 0.0069444 k( 10) = ( 0.0000000 0.2456997 -1.1441381), wk = 0.0069444 k( 11) = ( 0.0000000 0.2456997 -0.8008966), wk = 0.0069444 k( 12) = ( 0.0000000 0.2456997 -0.4576552), wk = 0.0069444 k( 13) = ( 0.0000000 0.2456997 -0.1144138), wk = 0.0069444 k( 14) = ( 0.0000000 0.4913994 0.4576552), wk = 0.0069444 k( 15) = ( 0.0000000 0.4913994 0.8008966), wk = 0.0069444 k( 16) = ( 0.0000000 0.4913994 1.1441381), wk = 0.0069444 k( 17) = ( 0.0000000 0.4913994 1.4873795), wk = 0.0069444 k( 18) = ( 0.0000000 0.4913994 -0.9153104), wk = 0.0069444 k( 19) = ( 0.0000000 0.4913994 -0.5720690), wk = 0.0069444 k( 20) = ( 0.0000000 0.4913994 -0.2288276), wk = 0.0069444 k( 21) = ( 0.0000000 0.4913994 0.1144138), wk = 0.0069444 k( 22) = ( 0.0000000 -0.7370991 -0.6864828), wk = 0.0069444 k( 23) = ( 0.0000000 -0.7370991 -0.3432414), wk = 0.0138889 k( 24) = ( 0.0000000 -0.7370991 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1805286 0.2288276), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1805286 0.5720690), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1805286 0.9153104), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1805286 1.2585519), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1805286 -1.1441381), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1805286 -0.8008966), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1805286 -0.4576552), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1805286 -0.1144138), wk = 0.0069444 k( 33) = ( 0.1666667 0.0651711 0.4576552), wk = 0.0069444 k( 34) = ( 0.1666667 0.0651711 0.8008966), wk = 0.0069444 k( 35) = ( 0.1666667 0.0651711 1.1441381), wk = 0.0069444 k( 36) = ( 0.1666667 0.0651711 1.4873795), wk = 0.0069444 k( 37) = ( 0.1666667 0.0651711 -0.9153104), wk = 0.0069444 k( 38) = ( 0.1666667 0.0651711 -0.5720690), wk = 0.0069444 k( 39) = ( 0.1666667 0.0651711 -0.2288276), wk = 0.0069444 k( 40) = ( 0.1666667 0.0651711 0.1144138), wk = 0.0069444 k( 41) = ( 0.1666667 0.3108708 0.6864828), wk = 0.0138889 k( 42) = ( 0.1666667 0.3108708 1.0297243), wk = 0.0138889 k( 43) = ( 0.1666667 0.3108708 1.3729657), wk = 0.0069444 k( 44) = ( 0.1666667 0.3108708 -0.3432414), wk = 0.0138889 k( 45) = ( 0.1666667 0.3108708 0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.9176276 -0.4576552), wk = 0.0069444 k( 47) = ( 0.1666667 -0.9176276 -0.1144138), wk = 0.0069444 k( 48) = ( 0.1666667 -0.9176276 0.2288276), wk = 0.0069444 k( 49) = ( 0.1666667 -0.9176276 0.5720690), wk = 0.0069444 k( 50) = ( 0.1666667 -0.9176276 -1.8306209), wk = 0.0069444 k( 51) = ( 0.1666667 -0.9176276 -1.4873795), wk = 0.0069444 k( 52) = ( 0.1666667 -0.9176276 -1.1441381), wk = 0.0069444 k( 53) = ( 0.1666667 -0.9176276 -0.8008966), wk = 0.0069444 k( 54) = ( 0.1666667 -0.6719279 -0.2288276), wk = 0.0069444 k( 55) = ( 0.1666667 -0.6719279 0.1144138), wk = 0.0069444 k( 56) = ( 0.1666667 -0.6719279 0.4576552), wk = 0.0069444 k( 57) = ( 0.1666667 -0.6719279 0.8008966), wk = 0.0069444 k( 58) = ( 0.1666667 -0.6719279 -1.6017933), wk = 0.0069444 k( 59) = ( 0.1666667 -0.6719279 -1.2585519), wk = 0.0069444 k( 60) = ( 0.1666667 -0.6719279 -0.9153104), wk = 0.0069444 k( 61) = ( 0.1666667 -0.6719279 -0.5720690), wk = 0.0069444 k( 62) = ( 0.1666667 -0.4262283 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.4262283 0.3432414), wk = 0.0138889 k( 64) = ( 0.1666667 -0.4262283 0.6864828), wk = 0.0138889 k( 65) = ( 0.1666667 -0.4262283 1.0297243), wk = 0.0138889 k( 66) = ( 0.1666667 -0.4262283 -1.3729657), wk = 0.0069444 k( 67) = ( 0.3333333 -0.3610571 0.4576552), wk = 0.0069444 k( 68) = ( 0.3333333 -0.3610571 0.8008966), wk = 0.0069444 k( 69) = ( 0.3333333 -0.3610571 1.1441381), wk = 0.0069444 k( 70) = ( 0.3333333 -0.3610571 1.4873795), wk = 0.0069444 k( 71) = ( 0.3333333 -0.3610571 -0.9153104), wk = 0.0069444 k( 72) = ( 0.3333333 -0.3610571 -0.5720690), wk = 0.0069444 k( 73) = ( 0.3333333 -0.3610571 -0.2288276), wk = 0.0069444 k( 74) = ( 0.3333333 -0.3610571 0.1144138), wk = 0.0069444 k( 75) = ( 0.3333333 -0.1153574 0.6864828), wk = 0.0138889 k( 76) = ( 0.3333333 -0.1153574 1.0297243), wk = 0.0138889 k( 77) = ( 0.3333333 -0.1153574 1.3729657), wk = 0.0069444 k( 78) = ( 0.3333333 -0.1153574 -0.3432414), wk = 0.0138889 k( 79) = ( 0.3333333 -0.1153574 0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1303423 0.9153104), wk = 0.0069444 k( 81) = ( 0.3333333 0.1303423 1.2585519), wk = 0.0069444 k( 82) = ( 0.3333333 0.1303423 1.6017933), wk = 0.0069444 k( 83) = ( 0.3333333 0.1303423 1.9450347), wk = 0.0069444 k( 84) = ( 0.3333333 0.1303423 -0.4576552), wk = 0.0069444 k( 85) = ( 0.3333333 0.1303423 -0.1144138), wk = 0.0069444 k( 86) = ( 0.3333333 0.1303423 0.2288276), wk = 0.0069444 k( 87) = ( 0.3333333 0.1303423 0.5720690), wk = 0.0069444 k( 88) = ( 0.3333333 -1.0981562 -0.2288276), wk = 0.0069444 k( 89) = ( 0.3333333 -1.0981562 0.1144138), wk = 0.0069444 k( 90) = ( 0.3333333 -1.0981562 0.4576552), wk = 0.0069444 k( 91) = ( 0.3333333 -1.0981562 0.8008966), wk = 0.0069444 k( 92) = ( 0.3333333 -1.0981562 -1.6017933), wk = 0.0069444 k( 93) = ( 0.3333333 -1.0981562 -1.2585519), wk = 0.0069444 k( 94) = ( 0.3333333 -1.0981562 -0.9153104), wk = 0.0069444 k( 95) = ( 0.3333333 -1.0981562 -0.5720690), wk = 0.0069444 k( 96) = ( 0.3333333 -0.8524565 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.8524565 0.3432414), wk = 0.0138889 k( 98) = ( 0.3333333 -0.8524565 0.6864828), wk = 0.0138889 k( 99) = ( 0.3333333 -0.8524565 1.0297243), wk = 0.0138889 k( 100) = ( 0.3333333 -0.8524565 -1.3729657), wk = 0.0069444 k( 101) = ( 0.3333333 -0.6067568 0.2288276), wk = 0.0069444 k( 102) = ( 0.3333333 -0.6067568 0.5720690), wk = 0.0069444 k( 103) = ( 0.3333333 -0.6067568 0.9153104), wk = 0.0069444 k( 104) = ( 0.3333333 -0.6067568 1.2585519), wk = 0.0069444 k( 105) = ( 0.3333333 -0.6067568 -1.1441381), wk = 0.0069444 k( 106) = ( 0.3333333 -0.6067568 -0.8008966), wk = 0.0069444 k( 107) = ( 0.3333333 -0.6067568 -0.4576552), wk = 0.0069444 k( 108) = ( 0.3333333 -0.6067568 -0.1144138), wk = 0.0069444 k( 109) = ( -0.5000000 0.5415857 -0.6864828), wk = 0.0069444 k( 110) = ( -0.5000000 0.5415857 -0.3432414), wk = 0.0138889 k( 111) = ( -0.5000000 0.5415857 -0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.7872854 -0.4576552), wk = 0.0069444 k( 113) = ( -0.5000000 0.7872854 -0.1144138), wk = 0.0069444 k( 114) = ( -0.5000000 0.7872854 0.2288276), wk = 0.0069444 k( 115) = ( -0.5000000 0.7872854 0.5720690), wk = 0.0069444 k( 116) = ( -0.5000000 0.7872854 -1.8306209), wk = 0.0069444 k( 117) = ( -0.5000000 0.7872854 -1.4873795), wk = 0.0069444 k( 118) = ( -0.5000000 0.7872854 -1.1441381), wk = 0.0069444 k( 119) = ( -0.5000000 0.7872854 -0.8008966), wk = 0.0069444 k( 120) = ( -0.5000000 1.0329851 -0.2288276), wk = 0.0069444 k( 121) = ( -0.5000000 1.0329851 0.1144138), wk = 0.0069444 k( 122) = ( -0.5000000 1.0329851 0.4576552), wk = 0.0069444 k( 123) = ( -0.5000000 1.0329851 0.8008966), wk = 0.0069444 k( 124) = ( -0.5000000 1.0329851 -1.6017933), wk = 0.0069444 k( 125) = ( -0.5000000 1.0329851 -1.2585519), wk = 0.0069444 k( 126) = ( -0.5000000 1.0329851 -0.9153104), wk = 0.0069444 k( 127) = ( -0.5000000 1.0329851 -0.5720690), wk = 0.0069444 k( 128) = ( -0.5000000 -0.1955134 -1.3729657), wk = 0.0034722 k( 129) = ( -0.5000000 -0.1955134 -1.0297243), wk = 0.0069444 k( 130) = ( -0.5000000 -0.1955134 -0.6864828), wk = 0.0069444 k( 131) = ( -0.5000000 -0.1955134 -0.3432414), wk = 0.0069444 k( 132) = ( -0.5000000 -0.1955134 -2.7459313), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0069444 k( 27) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0069444 k( 33) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 k( 34) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 41) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 42) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0138889 k( 43) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0138889 k( 45) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0069444 k( 47) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0138889 k( 64) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0138889 k( 66) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0069444 k( 68) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0069444 k( 69) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0069444 k( 70) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0069444 k( 71) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0069444 k( 72) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0069444 k( 73) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0069444 k( 74) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 76) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0138889 k( 77) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0138889 k( 79) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 80) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 81) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 82) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 83) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 84) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 86) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 87) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 88) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0069444 k( 89) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 90) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 91) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 92) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 93) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 94) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 95) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 96) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0138889 k( 98) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 99) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0138889 k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 109) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 110) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0138889 k( 111) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0069444 k( 112) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 113) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 114) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 115) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 116) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 117) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 118) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 119) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 120) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0069444 k( 121) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 122) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 123) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 125) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 126) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 127) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 128) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 129) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 129573 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 34463 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 238, 40) NL pseudopotentials 0.19 Mb ( 119, 104) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.03 Mb ( 3599) G-vector shells 0.01 Mb ( 1607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 238, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 31.96584, renormalised to 32.00000 Starting wfc are 38 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 8.8 secs per-process dynamical memory: 64.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 4.5 total cpu time spent up to now is 58.5 secs total energy = -225.32087469 Ry Harris-Foulkes estimate = -225.36223793 Ry estimated scf accuracy < 0.06320836 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 3.9 total cpu time spent up to now is 84.5 secs total energy = -225.33255141 Ry Harris-Foulkes estimate = -225.35588900 Ry estimated scf accuracy < 0.04454198 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 2.1 total cpu time spent up to now is 106.8 secs total energy = -225.34037747 Ry Harris-Foulkes estimate = -225.34835134 Ry estimated scf accuracy < 0.02759456 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-05, avg # of iterations = 2.2 total cpu time spent up to now is 125.9 secs total energy = -225.34427572 Ry Harris-Foulkes estimate = -225.34426135 Ry estimated scf accuracy < 0.00022740 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.11E-07, avg # of iterations = 6.5 total cpu time spent up to now is 161.3 secs total energy = -225.34477258 Ry Harris-Foulkes estimate = -225.34486125 Ry estimated scf accuracy < 0.00030554 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 3.0 total cpu time spent up to now is 181.2 secs total energy = -225.34477297 Ry Harris-Foulkes estimate = -225.34479299 Ry estimated scf accuracy < 0.00008877 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 202.1 secs total energy = -225.34477474 Ry Harris-Foulkes estimate = -225.34478256 Ry estimated scf accuracy < 0.00001870 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 3.9 total cpu time spent up to now is 227.1 secs total energy = -225.34477923 Ry Harris-Foulkes estimate = -225.34478020 Ry estimated scf accuracy < 0.00000651 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 2.2 total cpu time spent up to now is 246.6 secs total energy = -225.34477955 Ry Harris-Foulkes estimate = -225.34477974 Ry estimated scf accuracy < 0.00000083 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 270.3 secs total energy = -225.34477966 Ry Harris-Foulkes estimate = -225.34477978 Ry estimated scf accuracy < 0.00000039 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 290.1 secs total energy = -225.34477968 Ry Harris-Foulkes estimate = -225.34477970 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 315.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4265 PWs) bands (ev): -20.8774 -20.8774 -20.8321 -20.8321 -7.5029 -7.5029 -7.3241 -7.3241 -5.6384 -5.6384 -5.2557 -5.2557 -5.2481 -5.2481 -5.2347 -5.2347 -0.3218 -0.3218 -0.2672 -0.2672 1.4317 1.4317 1.5054 1.5054 1.5756 1.5756 2.3203 2.3203 6.3592 6.3592 7.1683 7.1683 8.3293 8.3293 8.7490 8.7490 9.1534 9.1534 9.5735 9.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3432 ( 4301 PWs) bands (ev): -20.8675 -20.8675 -20.8247 -20.8247 -7.5137 -7.5137 -7.3608 -7.3608 -5.6402 -5.6402 -5.3332 -5.3332 -5.3215 -5.3215 -5.2556 -5.2556 -0.3096 -0.3096 -0.2696 -0.2696 1.4569 1.4569 1.5124 1.5124 1.5534 1.5534 2.5902 2.5902 6.7910 6.7910 7.0212 7.0212 8.5899 8.5899 8.5961 8.5961 9.2285 9.2285 9.7456 9.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6865 ( 4318 PWs) bands (ev): -20.8438 -20.8438 -20.8067 -20.8067 -7.5468 -7.5468 -7.4444 -7.4444 -5.6420 -5.6420 -5.5063 -5.5063 -5.4660 -5.4660 -5.3075 -5.3075 -0.2898 -0.2898 -0.2570 -0.2570 1.4941 1.4941 1.5320 1.5320 1.5509 1.5509 3.1441 3.1441 7.1561 7.1561 7.5346 7.5346 8.0421 8.0421 8.6022 8.6022 8.9714 8.9714 9.7825 9.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0297 ( 4282 PWs) bands (ev): -20.8204 -20.8204 -20.7888 -20.7888 -7.5885 -7.5885 -7.5201 -7.5201 -5.6614 -5.6614 -5.6337 -5.6337 -5.5938 -5.5938 -5.3510 -5.3510 -0.2608 -0.2608 -0.2373 -0.2373 1.4735 1.4735 1.5689 1.5689 1.6273 1.6273 3.5769 3.5769 7.0381 7.0381 7.3657 7.3657 7.5474 7.5474 8.1563 8.1563 8.7968 8.7968 9.8115 9.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.3730 ( 4304 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6078 -7.6078 -7.5489 -7.5489 -5.7008 -5.7008 -5.6690 -5.6690 -5.6230 -5.6230 -5.3666 -5.3666 -0.2472 -0.2472 -0.2247 -0.2247 1.4695 1.4695 1.5752 1.5752 1.6738 1.6738 3.7517 3.7517 6.6580 6.6580 6.9959 6.9959 7.2759 7.2759 8.6665 8.6665 8.8062 8.8062 9.5782 9.5782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2457 0.2288 ( 4296 PWs) bands (ev): -20.8682 -20.8682 -20.8264 -20.8264 -7.5095 -7.5095 -7.3595 -7.3595 -5.6400 -5.6400 -5.3482 -5.3482 -5.2992 -5.2992 -5.2375 -5.2375 -0.3115 -0.3115 -0.2707 -0.2707 1.4469 1.4469 1.5168 1.5168 1.5541 1.5541 2.5738 2.5738 6.5696 6.5696 7.1407 7.1407 8.5201 8.5201 8.7423 8.7423 9.1272 9.1272 9.7153 9.7154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2457 0.5721 ( 4296 PWs) bands (ev): -20.8504 -20.8504 -20.8132 -20.8132 -7.5337 -7.5337 -7.4274 -7.4274 -5.6580 -5.6580 -5.4912 -5.4912 -5.3840 -5.3840 -5.2692 -5.2692 -0.3006 -0.3006 -0.2635 -0.2635 1.4755 1.4755 1.5118 1.5118 1.5572 1.5572 3.0526 3.0526 6.6996 6.6996 7.5745 7.5745 8.4115 8.4115 8.6746 8.6746 9.1507 9.1507 9.4370 9.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2457 0.9153 ( 4311 PWs) bands (ev): -20.8285 -20.8285 -20.7966 -20.7966 -7.5694 -7.5694 -7.4997 -7.4997 -5.6693 -5.6693 -5.6128 -5.6128 -5.5031 -5.5031 -5.3304 -5.3304 -0.2775 -0.2775 -0.2456 -0.2456 1.4795 1.4795 1.5404 1.5404 1.6014 1.6014 3.4871 3.4871 6.9397 6.9397 7.5587 7.5587 7.7225 7.7225 8.4421 8.4421 8.7993 8.7993 9.6897 9.6897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4924 0.4924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2457 1.2586 ( 4312 PWs) bands (ev): -20.8153 -20.8153 -20.7864 -20.7864 -7.5934 -7.5934 -7.5366 -7.5366 -5.6830 -5.6830 -5.6463 -5.6463 -5.5972 -5.5972 -5.3681 -5.3681 -0.2533 -0.2533 -0.2326 -0.2326 1.4736 1.4736 1.5703 1.5703 1.6482 1.6482 3.6768 3.6768 6.7992 6.7992 7.1538 7.1538 7.2625 7.2625 8.5357 8.5357 9.1718 9.1718 9.5122 9.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2457-1.1441 ( 4304 PWs) bands (ev): -20.8181 -20.8181 -20.7886 -20.7886 -7.5881 -7.5881 -7.5292 -7.5292 -5.6764 -5.6764 -5.6479 -5.6479 -5.5725 -5.5725 -5.3601 -5.3601 -0.2586 -0.2586 -0.2361 -0.2361 1.4745 1.4745 1.5649 1.5649 1.6358 1.6358 3.6393 3.6393 6.8764 6.8764 7.2480 7.2480 7.3417 7.3417 8.5154 8.5154 8.9759 8.9759 9.6245 9.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2457-0.8009 ( 4309 PWs) bands (ev): -20.8354 -20.8354 -20.8019 -20.8019 -7.5575 -7.5575 -7.4783 -7.4783 -5.6667 -5.6667 -5.5789 -5.5789 -5.4631 -5.4631 -5.3106 -5.3106 -0.2874 -0.2874 -0.2513 -0.2513 1.4839 1.4839 1.5225 1.5225 1.5853 1.5853 3.3688 3.3688 6.8579 6.8579 7.7298 7.7298 7.9646 7.9646 8.4863 8.4863 8.8312 8.8312 9.5880 9.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3622 0.3622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2457-0.4577 ( 4300 PWs) bands (ev): -20.8574 -20.8574 -20.8184 -20.8184 -7.5235 -7.5235 -7.4014 -7.4014 -5.6521 -5.6521 -5.4419 -5.4419 -5.3494 -5.3494 -5.2521 -5.2521 -0.3044 -0.3044 -0.2683 -0.2683 1.4627 1.4627 1.5211 1.5211 1.5463 1.5463 2.8752 2.8752 6.6777 6.6777 7.3396 7.3396 8.5501 8.5501 8.7123 8.7123 9.1778 9.1778 9.5856 9.5860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2457-0.1144 ( 4296 PWs) bands (ev): -20.8712 -20.8712 -20.8286 -20.8286 -7.5059 -7.5059 -7.3476 -7.3476 -5.6359 -5.6359 -5.3134 -5.3134 -5.2843 -5.2843 -5.2428 -5.2428 -0.3144 -0.3144 -0.2698 -0.2698 1.4437 1.4437 1.5113 1.5113 1.5613 1.5613 2.4860 2.4860 6.4758 6.4758 7.1957 7.1957 8.4608 8.4608 8.7273 8.7273 9.1276 9.1276 9.6714 9.6715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4914 0.4577 ( 4306 PWs) bands (ev): -20.8494 -20.8494 -20.8154 -20.8154 -7.5282 -7.5282 -7.4384 -7.4384 -5.6707 -5.6707 -5.5263 -5.5263 -5.3350 -5.3350 -5.2458 -5.2458 -0.3084 -0.3084 -0.2657 -0.2657 1.4502 1.4502 1.5086 1.5086 1.5668 1.5668 3.1277 3.1277 6.4641 6.4641 7.6282 7.6282 8.4350 8.4350 8.6745 8.6745 9.1171 9.1171 9.5425 9.5425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4914 0.8009 ( 4312 PWs) bands (ev): -20.8365 -20.8365 -20.8060 -20.8060 -7.5481 -7.5481 -7.4865 -7.4865 -5.6881 -5.6881 -5.6049 -5.6049 -5.3819 -5.3819 -5.2829 -5.2829 -0.3019 -0.3019 -0.2545 -0.2545 1.4708 1.4708 1.4917 1.4917 1.5953 1.5953 3.4542 3.4542 6.5013 6.5013 7.8097 7.8097 8.1479 8.1479 8.5122 8.5122 9.1206 9.1206 9.2796 9.2797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4914 1.1441 ( 4304 PWs) bands (ev): -20.8267 -20.8267 -20.7984 -20.7984 -7.5621 -7.5621 -7.5062 -7.5062 -5.6608 -5.6608 -5.6144 -5.6144 -5.4933 -5.4933 -5.3500 -5.3500 -0.2758 -0.2758 -0.2461 -0.2461 1.4821 1.4821 1.5393 1.5393 1.6017 1.6017 3.4980 3.4980 6.9641 6.9641 7.4296 7.4296 7.6335 7.6335 8.3542 8.3542 9.1602 9.1602 9.6779 9.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4914 1.4874 ( 4309 PWs) bands (ev): -20.8252 -20.8252 -20.7971 -20.7971 -7.5642 -7.5642 -7.5077 -7.5077 -5.6476 -5.6476 -5.6054 -5.6054 -5.5288 -5.5288 -5.3647 -5.3647 -0.2699 -0.2699 -0.2446 -0.2446 1.4822 1.4822 1.5557 1.5557 1.5998 1.5998 3.4876 3.4876 7.0491 7.0491 7.3655 7.3655 7.5590 7.5590 8.3345 8.3345 9.1783 9.1783 9.7766 9.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4914-0.9153 ( 4304 PWs) bands (ev): -20.8325 -20.8325 -20.8030 -20.8030 -7.5539 -7.5539 -7.4964 -7.4964 -5.6836 -5.6836 -5.6153 -5.6153 -5.4152 -5.4152 -5.3056 -5.3056 -0.2938 -0.2938 -0.2511 -0.2511 1.4799 1.4799 1.4994 1.4994 1.5998 1.5998 3.4948 3.4948 6.6426 6.6426 7.6803 7.6803 7.9711 7.9711 8.4629 8.4629 9.0916 9.0916 9.3789 9.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9558 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4914-0.5721 ( 4305 PWs) bands (ev): -20.8452 -20.8452 -20.8124 -20.8124 -7.5348 -7.5348 -7.4563 -7.4563 -5.6814 -5.6814 -5.5597 -5.5597 -5.3409 -5.3409 -5.2506 -5.2506 -0.3092 -0.3092 -0.2622 -0.2622 1.4515 1.4515 1.5004 1.5004 1.5784 1.5784 3.2612 3.2612 6.4116 6.4116 7.7762 7.7762 8.3631 8.3631 8.6049 8.6049 9.1424 9.1424 9.4443 9.4443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4914-0.2288 ( 4293 PWs) bands (ev): -20.8560 -20.8560 -20.8199 -20.8199 -7.5175 -7.5175 -7.4066 -7.4066 -5.6414 -5.6414 -5.4494 -5.4494 -5.3437 -5.3437 -5.2637 -5.2637 -0.3039 -0.3039 -0.2692 -0.2692 1.4626 1.4626 1.5215 1.5215 1.5447 1.5447 2.8857 2.8857 6.6035 6.6035 7.4758 7.4758 8.5090 8.5090 8.7444 8.7444 9.0700 9.0700 9.5698 9.5700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4914 0.1144 ( 4300 PWs) bands (ev): -20.8578 -20.8578 -20.8211 -20.8211 -7.5145 -7.5145 -7.3970 -7.3970 -5.6293 -5.6293 -5.4170 -5.4170 -5.3490 -5.3490 -5.2819 -5.2819 -0.3027 -0.3027 -0.2692 -0.2692 1.4718 1.4718 1.5174 1.5174 1.5426 1.5426 2.8133 2.8133 6.6176 6.6176 7.5411 7.5411 8.4623 8.4623 8.7466 8.7466 9.0409 9.0409 9.6129 9.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7371-0.6865 ( 4316 PWs) bands (ev): -20.8397 -20.8397 -20.8102 -20.8102 -7.5392 -7.5392 -7.4832 -7.4832 -5.6940 -5.6940 -5.6089 -5.6089 -5.3265 -5.3265 -5.2547 -5.2547 -0.3138 -0.3138 -0.2588 -0.2588 1.4447 1.4447 1.4889 1.4889 1.5945 1.5945 3.4491 3.4491 6.3368 6.3368 7.7462 7.7462 8.3243 8.3243 8.8713 8.8713 9.0899 9.0899 9.1639 9.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1453 0.1453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7371-0.3432 ( 4305 PWs) bands (ev): -20.8402 -20.8402 -20.8100 -20.8100 -7.5368 -7.5368 -7.4692 -7.4692 -5.6660 -5.6660 -5.5699 -5.5699 -5.3797 -5.3797 -5.2901 -5.2901 -0.3005 -0.3005 -0.2587 -0.2587 1.4733 1.4733 1.4991 1.4991 1.5799 1.5799 3.2982 3.2982 6.6782 6.6782 7.6662 7.6662 8.1694 8.1694 8.5961 8.5961 9.1436 9.1436 9.3423 9.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7371 0.0000 ( 4308 PWs) bands (ev): -20.8407 -20.8407 -20.8099 -20.8099 -7.5340 -7.5340 -7.4556 -7.4556 -5.6185 -5.6185 -5.5191 -5.5191 -5.4480 -5.4480 -5.3419 -5.3419 -0.2878 -0.2878 -0.2582 -0.2582 1.4967 1.4967 1.5326 1.5326 1.5485 1.5485 3.1635 3.1635 6.9454 6.9454 7.7898 7.7898 8.1625 8.1625 8.3224 8.3224 8.9544 8.9544 9.6393 9.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1805 0.2288 ( 4296 PWs) bands (ev): -20.8682 -20.8682 -20.8264 -20.8264 -7.5095 -7.5095 -7.3595 -7.3595 -5.6400 -5.6400 -5.3482 -5.3482 -5.2992 -5.2992 -5.2375 -5.2375 -0.3115 -0.3115 -0.2707 -0.2707 1.4469 1.4469 1.5168 1.5168 1.5541 1.5541 2.5738 2.5738 6.5696 6.5696 7.1407 7.1407 8.5201 8.5201 8.7423 8.7423 9.1272 9.1272 9.7150 9.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1805 0.5721 ( 4296 PWs) bands (ev): -20.8504 -20.8504 -20.8132 -20.8132 -7.5337 -7.5337 -7.4274 -7.4274 -5.6580 -5.6580 -5.4912 -5.4912 -5.3840 -5.3840 -5.2692 -5.2692 -0.3006 -0.3006 -0.2635 -0.2635 1.4755 1.4755 1.5118 1.5118 1.5572 1.5572 3.0526 3.0526 6.6996 6.6996 7.5745 7.5745 8.4115 8.4115 8.6746 8.6746 9.1507 9.1507 9.4370 9.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1805 0.9153 ( 4311 PWs) bands (ev): -20.8285 -20.8285 -20.7966 -20.7966 -7.5694 -7.5694 -7.4997 -7.4997 -5.6693 -5.6693 -5.6128 -5.6128 -5.5031 -5.5031 -5.3304 -5.3304 -0.2775 -0.2775 -0.2456 -0.2456 1.4795 1.4795 1.5404 1.5404 1.6014 1.6014 3.4871 3.4871 6.9397 6.9397 7.5587 7.5587 7.7225 7.7225 8.4421 8.4421 8.7993 8.7993 9.6897 9.6897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4924 0.4924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1805 1.2586 ( 4312 PWs) bands (ev): -20.8153 -20.8153 -20.7864 -20.7864 -7.5934 -7.5934 -7.5366 -7.5366 -5.6830 -5.6830 -5.6463 -5.6463 -5.5972 -5.5972 -5.3681 -5.3681 -0.2533 -0.2533 -0.2326 -0.2326 1.4736 1.4736 1.5703 1.5703 1.6482 1.6482 3.6768 3.6768 6.7992 6.7992 7.1538 7.1538 7.2625 7.2625 8.5357 8.5357 9.1718 9.1718 9.5122 9.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1805-1.1441 ( 4304 PWs) bands (ev): -20.8181 -20.8181 -20.7886 -20.7886 -7.5881 -7.5881 -7.5292 -7.5292 -5.6764 -5.6764 -5.6479 -5.6479 -5.5725 -5.5725 -5.3601 -5.3601 -0.2586 -0.2586 -0.2361 -0.2361 1.4745 1.4745 1.5649 1.5649 1.6358 1.6358 3.6393 3.6393 6.8764 6.8764 7.2480 7.2480 7.3417 7.3417 8.5154 8.5154 8.9759 8.9759 9.6245 9.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1805-0.8009 ( 4309 PWs) bands (ev): -20.8354 -20.8354 -20.8019 -20.8019 -7.5575 -7.5575 -7.4783 -7.4783 -5.6667 -5.6667 -5.5789 -5.5789 -5.4631 -5.4631 -5.3106 -5.3106 -0.2874 -0.2874 -0.2513 -0.2513 1.4839 1.4839 1.5225 1.5225 1.5853 1.5853 3.3688 3.3688 6.8579 6.8579 7.7298 7.7298 7.9646 7.9646 8.4863 8.4863 8.8312 8.8312 9.5880 9.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3622 0.3622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1805-0.4577 ( 4300 PWs) bands (ev): -20.8574 -20.8574 -20.8184 -20.8184 -7.5235 -7.5235 -7.4014 -7.4014 -5.6521 -5.6521 -5.4419 -5.4419 -5.3494 -5.3494 -5.2521 -5.2521 -0.3044 -0.3044 -0.2683 -0.2683 1.4627 1.4627 1.5211 1.5211 1.5463 1.5463 2.8752 2.8752 6.6777 6.6777 7.3396 7.3396 8.5501 8.5501 8.7123 8.7123 9.1778 9.1778 9.5854 9.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1805-0.1144 ( 4296 PWs) bands (ev): -20.8712 -20.8712 -20.8286 -20.8286 -7.5059 -7.5059 -7.3476 -7.3476 -5.6359 -5.6359 -5.3134 -5.3134 -5.2843 -5.2843 -5.2428 -5.2428 -0.3144 -0.3144 -0.2698 -0.2698 1.4437 1.4437 1.5113 1.5113 1.5613 1.5613 2.4860 2.4860 6.4758 6.4758 7.1957 7.1957 8.4608 8.4608 8.7273 8.7273 9.1276 9.1276 9.6714 9.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0652 0.4577 ( 4314 PWs) bands (ev): -20.8584 -20.8584 -20.8215 -20.8215 -7.5135 -7.5135 -7.3937 -7.3937 -5.6246 -5.6246 -5.4038 -5.4038 -5.3494 -5.3494 -5.2924 -5.2924 -0.3033 -0.3033 -0.2681 -0.2681 1.4767 1.4767 1.5115 1.5115 1.5450 1.5450 2.7881 2.7881 6.6156 6.6156 7.5933 7.5933 8.4121 8.4121 8.7603 8.7603 9.0191 9.0191 9.6849 9.6849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0652 0.8009 ( 4311 PWs) bands (ev): -20.8340 -20.8340 -20.8013 -20.8013 -7.5566 -7.5566 -7.4771 -7.4771 -5.6349 -5.6349 -5.5664 -5.5664 -5.5067 -5.5067 -5.3378 -5.3378 -0.2805 -0.2805 -0.2499 -0.2499 1.4859 1.4859 1.5573 1.5573 1.5646 1.5646 3.3206 3.3206 7.1835 7.1835 7.5881 7.5881 7.9256 7.9256 8.1396 8.1396 8.9993 8.9993 9.8446 9.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0652 1.1441 ( 4293 PWs) bands (ev): -20.8150 -20.8150 -20.7850 -20.7850 -7.5979 -7.5979 -7.5367 -7.5367 -5.6854 -5.6854 -5.6423 -5.6423 -5.6158 -5.6158 -5.3625 -5.3625 -0.2527 -0.2527 -0.2312 -0.2312 1.4716 1.4716 1.5724 1.5724 1.6521 1.6521 3.6753 3.6753 6.8174 6.8174 7.1669 7.1669 7.3024 7.3024 8.6082 8.6082 8.9287 8.9287 9.5807 9.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0652 1.4874 ( 4295 PWs) bands (ev): -20.8119 -20.8119 -20.7823 -20.7823 -7.6052 -7.6052 -7.5459 -7.5459 -5.7001 -5.7001 -5.6543 -5.6543 -5.6260 -5.6260 -5.3655 -5.3655 -0.2485 -0.2485 -0.2265 -0.2265 1.4700 1.4700 1.5745 1.5745 1.6681 1.6681 3.7324 3.7324 6.7057 6.7057 7.0578 7.0578 7.2079 7.2079 8.8786 8.8786 8.9429 8.9429 9.3997 9.3997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0652-0.9153 ( 4294 PWs) bands (ev): -20.8264 -20.8264 -20.7949 -20.7949 -7.5723 -7.5723 -7.5016 -7.5016 -5.6437 -5.6437 -5.6069 -5.6069 -5.5535 -5.5535 -5.3489 -5.3489 -0.2702 -0.2702 -0.2433 -0.2433 1.4792 1.4792 1.5637 1.5637 1.5974 1.5974 3.4656 3.4656 7.1710 7.1710 7.4581 7.4581 7.6673 7.6673 8.1068 8.1068 8.9926 8.9926 9.9804 9.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0652-0.5721 ( 4304 PWs) bands (ev): -20.8506 -20.8506 -20.8151 -20.8151 -7.5261 -7.5261 -7.4211 -7.4211 -5.6273 -5.6273 -5.4596 -5.4596 -5.4011 -5.4011 -5.3085 -5.3085 -0.2968 -0.2968 -0.2634 -0.2634 1.5001 1.5001 1.5071 1.5071 1.5448 1.5448 2.9721 2.9721 6.8186 6.8186 7.7102 7.7102 8.2232 8.2232 8.8026 8.8026 8.8811 8.8811 9.6394 9.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7057 0.7057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0652-0.2288 ( 4309 PWs) bands (ev): -20.8704 -20.8704 -20.8312 -20.8312 -7.4964 -7.4964 -7.3506 -7.3506 -5.6200 -5.6200 -5.3115 -5.3115 -5.2696 -5.2696 -5.2631 -5.2631 -0.3158 -0.3158 -0.2694 -0.2694 1.4428 1.4428 1.5082 1.5082 1.5642 1.5642 2.4814 2.4814 6.2280 6.2280 7.5165 7.5165 8.4037 8.4037 8.7659 8.7659 9.0242 9.0242 9.5476 9.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0652 0.1144 ( 4306 PWs) bands (ev): -20.8737 -20.8737 -20.8338 -20.8338 -7.4921 -7.4921 -7.3385 -7.3385 -5.6186 -5.6186 -5.2832 -5.2832 -5.2620 -5.2620 -5.2409 -5.2409 -0.3202 -0.3202 -0.2681 -0.2681 1.4344 1.4344 1.5057 1.5057 1.5726 1.5726 2.3925 2.3925 6.1024 6.1024 7.5437 7.5437 8.3323 8.3323 8.7850 8.7850 9.0144 9.0144 9.5156 9.5156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3109 0.6865 ( 4304 PWs) bands (ev): -20.8404 -20.8404 -20.8100 -20.8100 -7.5354 -7.5354 -7.4624 -7.4624 -5.6463 -5.6463 -5.5466 -5.5466 -5.4110 -5.4110 -5.3127 -5.3127 -0.2949 -0.2949 -0.2576 -0.2576 1.4862 1.4862 1.5085 1.5085 1.5702 1.5702 3.2291 3.2291 6.8365 6.8365 7.6553 7.6553 8.1491 8.1491 8.5009 8.5009 9.0871 9.0871 9.4656 9.4656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3109 1.0297 ( 4296 PWs) bands (ev): -20.8221 -20.8221 -20.7925 -20.7925 -7.5779 -7.5779 -7.5186 -7.5186 -5.6698 -5.6698 -5.6374 -5.6374 -5.5367 -5.5367 -5.3532 -5.3532 -0.2668 -0.2668 -0.2405 -0.2405 1.4772 1.4772 1.5549 1.5549 1.6191 1.6191 3.5820 3.5820 6.9125 6.9125 7.3469 7.3469 7.5084 7.5084 8.3537 8.3537 9.1186 9.1186 9.8655 9.8655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3109 1.3730 ( 4299 PWs) bands (ev): -20.8148 -20.8148 -20.7852 -20.7852 -7.5969 -7.5969 -7.5376 -7.5376 -5.6869 -5.6869 -5.6385 -5.6385 -5.6157 -5.6157 -5.3655 -5.3655 -0.2519 -0.2519 -0.2316 -0.2316 1.4724 1.4724 1.5722 1.5722 1.6523 1.6523 3.6806 3.6806 6.7975 6.7975 7.1582 7.1582 7.2506 7.2506 8.6373 8.6373 9.1168 9.1168 9.5827 9.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3109-0.3432 ( 4308 PWs) bands (ev): -20.8595 -20.8595 -20.8270 -20.8270 -7.4977 -7.4977 -7.3935 -7.3935 -5.6146 -5.6146 -5.4149 -5.4149 -5.3113 -5.3113 -5.2673 -5.2673 -0.3082 -0.3082 -0.2716 -0.2716 1.4525 1.4525 1.5210 1.5210 1.5447 1.5447 2.7474 2.7474 6.3514 6.3514 7.6419 7.6419 8.4739 8.4739 8.8407 8.8407 8.9498 8.9498 9.5299 9.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3109 0.0000 ( 4322 PWs) bands (ev): -20.8677 -20.8677 -20.8340 -20.8340 -7.4834 -7.4834 -7.3619 -7.3619 -5.5974 -5.5974 -5.3253 -5.3253 -5.2919 -5.2919 -5.2558 -5.2558 -0.3156 -0.3156 -0.2699 -0.2699 1.4427 1.4427 1.5075 1.5075 1.5637 1.5637 2.5176 2.5176 6.0364 6.0364 7.8191 7.8191 8.3682 8.3682 8.8153 8.8153 8.9276 8.9276 9.4307 9.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9176-0.4577 ( 4304 PWs) bands (ev): -20.8325 -20.8325 -20.8030 -20.8030 -7.5539 -7.5539 -7.4964 -7.4964 -5.6836 -5.6836 -5.6152 -5.6152 -5.4152 -5.4152 -5.3057 -5.3057 -0.2938 -0.2938 -0.2511 -0.2511 1.4800 1.4800 1.4993 1.4993 1.5998 1.5998 3.4948 3.4948 6.6426 6.6426 7.6804 7.6804 7.9712 7.9712 8.4628 8.4628 9.0916 9.0916 9.3788 9.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9555 0.9555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9176-0.1144 ( 4298 PWs) bands (ev): -20.8268 -20.8268 -20.7954 -20.7954 -7.5711 -7.5711 -7.5016 -7.5016 -5.6517 -5.6517 -5.6102 -5.6102 -5.5363 -5.5363 -5.3454 -5.3454 -0.2709 -0.2709 -0.2450 -0.2450 1.4800 1.4800 1.5562 1.5562 1.5991 1.5991 3.4730 3.4730 7.1079 7.1079 7.4654 7.4654 7.6600 7.6600 8.2125 8.2125 8.9730 8.9730 9.9063 9.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9176 0.2288 ( 4297 PWs) bands (ev): -20.8280 -20.8280 -20.7970 -20.7970 -7.5675 -7.5675 -7.5013 -7.5013 -5.6664 -5.6664 -5.6144 -5.6144 -5.4998 -5.4998 -5.3357 -5.3357 -0.2765 -0.2765 -0.2463 -0.2463 1.4806 1.4806 1.5397 1.5397 1.6014 1.6014 3.4900 3.4900 6.9399 6.9399 7.5280 7.5280 7.7117 7.7117 8.3491 8.3491 8.9756 8.9756 9.7251 9.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6814 0.6814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9176 0.5721 ( 4309 PWs) bands (ev): -20.8356 -20.8356 -20.8069 -20.8069 -7.5445 -7.5445 -7.4898 -7.4898 -5.6825 -5.6825 -5.6082 -5.6082 -5.3776 -5.3776 -5.2904 -5.2904 -0.3019 -0.3019 -0.2547 -0.2547 1.4710 1.4710 1.4912 1.4912 1.5951 1.5951 3.4505 3.4505 6.5952 6.5952 7.6572 7.6572 8.0919 8.0919 8.6264 8.6264 9.1004 9.1004 9.2741 9.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9176-1.8306 ( 4310 PWs) bands (ev): -20.8460 -20.8460 -20.8189 -20.8189 -7.5133 -7.5133 -7.4518 -7.4518 -5.6463 -5.6463 -5.5427 -5.5427 -5.3225 -5.3225 -5.2706 -5.2706 -0.3090 -0.3090 -0.2666 -0.2666 1.4491 1.4491 1.5067 1.5067 1.5657 1.5657 3.1298 3.1298 6.6706 6.6706 7.4262 7.4262 8.3740 8.3740 8.8098 8.8098 9.0033 9.0033 9.5024 9.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9176-1.4874 ( 4298 PWs) bands (ev): -20.8529 -20.8529 -20.8261 -20.8261 -7.4924 -7.4924 -7.4168 -7.4168 -5.5903 -5.5903 -5.4348 -5.4348 -5.3472 -5.3472 -5.3132 -5.3132 -0.3029 -0.3029 -0.2698 -0.2698 1.4718 1.4718 1.5154 1.5154 1.5422 1.5422 2.8515 2.8515 6.3978 6.3978 7.9908 7.9908 8.4237 8.4237 8.7285 8.7285 8.8521 8.8521 9.5254 9.5254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9176-1.1441 ( 4302 PWs) bands (ev): -20.8514 -20.8514 -20.8246 -20.8246 -7.4970 -7.4970 -7.4250 -7.4250 -5.6062 -5.6062 -5.4699 -5.4699 -5.3350 -5.3350 -5.2943 -5.2943 -0.3042 -0.3042 -0.2700 -0.2700 1.4620 1.4620 1.5196 1.5196 1.5437 1.5437 2.9143 2.9143 6.4833 6.4833 7.7507 7.7507 8.4159 8.4159 8.7959 8.7959 8.9151 8.9151 9.5209 9.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1088 0.1088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9176-0.8009 ( 4310 PWs) bands (ev): -20.8426 -20.8426 -20.8151 -20.8151 -7.5235 -7.5235 -7.4666 -7.4666 -5.6631 -5.6631 -5.5720 -5.5720 -5.3297 -5.3297 -5.2709 -5.2709 -0.3097 -0.3097 -0.2630 -0.2630 1.4505 1.4505 1.4989 1.4989 1.5777 1.5777 3.2547 3.2547 6.6633 6.6633 7.4513 7.4513 8.3212 8.3212 8.7856 8.7856 9.0482 9.0482 9.4205 9.4205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6719-0.2288 ( 4305 PWs) bands (ev): -20.8428 -20.8428 -20.8075 -20.8075 -7.5453 -7.5453 -7.4537 -7.4537 -5.6631 -5.6631 -5.5376 -5.5376 -5.4226 -5.4226 -5.2895 -5.2895 -0.2943 -0.2943 -0.2583 -0.2583 1.4868 1.4868 1.5083 1.5083 1.5702 1.5702 3.2219 3.2219 6.7622 6.7622 7.7434 7.7434 8.2096 8.2096 8.5775 8.5776 8.9669 8.9669 9.4736 9.4736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1727 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6719 0.1144 ( 4306 PWs) bands (ev): -20.8433 -20.8433 -20.8072 -20.8072 -7.5453 -7.5453 -7.4478 -7.4478 -5.6465 -5.6465 -5.5177 -5.5177 -5.4505 -5.4505 -5.3053 -5.3053 -0.2899 -0.2899 -0.2584 -0.2584 1.4938 1.4938 1.5219 1.5219 1.5582 1.5582 3.1667 3.1667 6.9948 6.9948 7.6347 7.6347 8.1157 8.1157 8.5967 8.5967 8.9190 8.9190 9.6495 9.6495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6719 0.4577 ( 4311 PWs) bands (ev): -20.8414 -20.8414 -20.8086 -20.8086 -7.5441 -7.5441 -7.4707 -7.4707 -5.6916 -5.6916 -5.5831 -5.5831 -5.3604 -5.3604 -5.2581 -5.2581 -0.3069 -0.3069 -0.2584 -0.2584 1.4591 1.4591 1.4943 1.4943 1.5882 1.5882 3.3780 3.3780 6.3643 6.3643 8.0053 8.0054 8.2815 8.2815 8.4195 8.4195 9.1837 9.1837 9.3540 9.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6719 0.8009 ( 4306 PWs) bands (ev): -20.8390 -20.8390 -20.8110 -20.8110 -7.5354 -7.5354 -7.4845 -7.4845 -5.6858 -5.6858 -5.6069 -5.6069 -5.3314 -5.3314 -5.2637 -5.2637 -0.3122 -0.3122 -0.2590 -0.2590 1.4480 1.4480 1.4896 1.4896 1.5926 1.5926 3.4215 3.4215 6.4878 6.4878 7.5967 7.5967 8.2758 8.2758 8.8599 8.8599 9.0810 9.0810 9.2235 9.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6719-1.6018 ( 4310 PWs) bands (ev): -20.8376 -20.8376 -20.8128 -20.8128 -7.5223 -7.5223 -7.4743 -7.4743 -5.6285 -5.6285 -5.5514 -5.5514 -5.4026 -5.4026 -5.3379 -5.3379 -0.2938 -0.2938 -0.2586 -0.2586 1.4879 1.4879 1.5072 1.5072 1.5693 1.5693 3.2363 3.2363 6.9800 6.9800 7.4430 7.4430 8.0668 8.0668 8.6656 8.6656 8.9473 8.9473 9.6358 9.6358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6719-1.2586 ( 4300 PWs) bands (ev): -20.8374 -20.8374 -20.8132 -20.8132 -7.5195 -7.5195 -7.4709 -7.4709 -5.6080 -5.6080 -5.5240 -5.5240 -5.4335 -5.4335 -5.3636 -5.3636 -0.2890 -0.2890 -0.2582 -0.2582 1.4958 1.4958 1.5217 1.5217 1.5572 1.5572 3.1949 3.1949 6.9102 6.9102 7.6521 7.6521 8.0546 8.0546 8.6280 8.6280 8.9403 8.9403 9.5004 9.5006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6719-0.9153 ( 4304 PWs) bands (ev): -20.8383 -20.8383 -20.8117 -20.8117 -7.5309 -7.5309 -7.4827 -7.4827 -5.6710 -5.6710 -5.5964 -5.5964 -5.3464 -5.3464 -5.2829 -5.2829 -0.3073 -0.3073 -0.2591 -0.2591 1.4582 1.4582 1.4929 1.4929 1.5874 1.5874 3.3645 3.3645 6.7152 6.7152 7.4354 7.4354 8.1992 8.1992 8.7926 8.7926 9.0375 9.0375 9.3582 9.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6719-0.5721 ( 4310 PWs) bands (ev): -20.8405 -20.8405 -20.8094 -20.8094 -7.5422 -7.5422 -7.4783 -7.4783 -5.6966 -5.6966 -5.5994 -5.5994 -5.3389 -5.3389 -5.2513 -5.2513 -0.3118 -0.3118 -0.2586 -0.2586 1.4488 1.4488 1.4906 1.4906 1.5930 1.5930 3.4338 3.4338 6.2947 6.2947 7.9049 7.9049 8.3179 8.3179 8.6016 8.6016 9.1317 9.1317 9.3100 9.3100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4262 0.0000 ( 4304 PWs) bands (ev): -20.8605 -20.8605 -20.8194 -20.8194 -7.5224 -7.5224 -7.3860 -7.3860 -5.6409 -5.6409 -5.3879 -5.3879 -5.3653 -5.3653 -5.2716 -5.2716 -0.3023 -0.3023 -0.2688 -0.2688 1.4766 1.4766 1.5143 1.5143 1.5434 1.5434 2.7677 2.7677 6.9465 6.9465 7.1328 7.1328 8.4337 8.4337 8.7577 8.7577 9.2465 9.2465 9.7359 9.7359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4262 0.3432 ( 4296 PWs) bands (ev): -20.8549 -20.8549 -20.8162 -20.8162 -7.5294 -7.5294 -7.4148 -7.4148 -5.6691 -5.6691 -5.4792 -5.4792 -5.3442 -5.3442 -5.2368 -5.2368 -0.3059 -0.3059 -0.2676 -0.2676 1.4550 1.4550 1.5180 1.5180 1.5550 1.5550 2.9879 2.9879 6.5316 6.5316 7.4641 7.4641 8.5907 8.5907 8.6202 8.6202 9.2004 9.2004 9.5951 9.5952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4262 0.6865 ( 4310 PWs) bands (ev): -20.8416 -20.8416 -20.8084 -20.8084 -7.5449 -7.5449 -7.4699 -7.4699 -5.6931 -5.6931 -5.5819 -5.5819 -5.3618 -5.3618 -5.2561 -5.2561 -0.3071 -0.3071 -0.2581 -0.2581 1.4590 1.4590 1.4946 1.4946 1.5883 1.5883 3.3790 3.3790 6.3451 6.3451 8.0953 8.0953 8.2569 8.2569 8.3634 8.3634 9.1859 9.1859 9.3836 9.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4262 1.0297 ( 4302 PWs) bands (ev): -20.8288 -20.8288 -20.8008 -20.8008 -7.5570 -7.5570 -7.5042 -7.5042 -5.6732 -5.6732 -5.6167 -5.6167 -5.4534 -5.4534 -5.3322 -5.3322 -0.2843 -0.2843 -0.2482 -0.2482 1.4820 1.4820 1.5185 1.5185 1.6019 1.6019 3.5056 3.5056 6.8339 6.8339 7.5500 7.5500 7.7163 7.7163 8.4096 8.4096 9.1289 9.1289 9.5391 9.5391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6054 0.6054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4262-1.3730 ( 4314 PWs) bands (ev): -20.8237 -20.8237 -20.7976 -20.7976 -7.5604 -7.5604 -7.5122 -7.5122 -5.6438 -5.6438 -5.5850 -5.5850 -5.5476 -5.5476 -5.3814 -5.3814 -0.2672 -0.2672 -0.2437 -0.2437 1.4835 1.4835 1.5621 1.5621 1.5989 1.5989 3.4918 3.4918 7.0439 7.0439 7.3166 7.3166 7.4501 7.4501 8.4220 8.4220 9.2637 9.2637 9.6945 9.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3611 0.4577 ( 4306 PWs) bands (ev): -20.8494 -20.8494 -20.8154 -20.8154 -7.5282 -7.5282 -7.4384 -7.4384 -5.6707 -5.6707 -5.5263 -5.5263 -5.3350 -5.3350 -5.2458 -5.2458 -0.3084 -0.3084 -0.2657 -0.2657 1.4502 1.4502 1.5086 1.5086 1.5668 1.5668 3.1277 3.1277 6.4641 6.4641 7.6282 7.6282 8.4350 8.4350 8.6745 8.6745 9.1171 9.1171 9.5423 9.5425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3611 0.8009 ( 4312 PWs) bands (ev): -20.8365 -20.8365 -20.8060 -20.8060 -7.5481 -7.5481 -7.4865 -7.4865 -5.6881 -5.6881 -5.6049 -5.6049 -5.3819 -5.3819 -5.2829 -5.2829 -0.3019 -0.3019 -0.2545 -0.2545 1.4708 1.4708 1.4917 1.4917 1.5953 1.5953 3.4542 3.4542 6.5013 6.5013 7.8097 7.8097 8.1479 8.1479 8.5122 8.5122 9.1206 9.1206 9.2796 9.2796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3611 1.1441 ( 4304 PWs) bands (ev): -20.8267 -20.8267 -20.7984 -20.7984 -7.5621 -7.5621 -7.5062 -7.5062 -5.6608 -5.6608 -5.6144 -5.6144 -5.4933 -5.4933 -5.3500 -5.3500 -0.2758 -0.2758 -0.2461 -0.2461 1.4821 1.4821 1.5393 1.5393 1.6017 1.6017 3.4980 3.4980 6.9641 6.9641 7.4296 7.4296 7.6335 7.6335 8.3542 8.3542 9.1602 9.1602 9.6779 9.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3611 1.4874 ( 4309 PWs) bands (ev): -20.8252 -20.8252 -20.7971 -20.7971 -7.5642 -7.5642 -7.5077 -7.5077 -5.6476 -5.6476 -5.6054 -5.6054 -5.5288 -5.5288 -5.3647 -5.3647 -0.2699 -0.2699 -0.2446 -0.2446 1.4822 1.4822 1.5557 1.5557 1.5998 1.5998 3.4876 3.4876 7.0491 7.0491 7.3655 7.3655 7.5590 7.5590 8.3345 8.3345 9.1783 9.1783 9.7766 9.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3611-0.9153 ( 4304 PWs) bands (ev): -20.8325 -20.8325 -20.8030 -20.8030 -7.5539 -7.5539 -7.4964 -7.4964 -5.6836 -5.6836 -5.6153 -5.6153 -5.4152 -5.4152 -5.3056 -5.3056 -0.2938 -0.2938 -0.2511 -0.2511 1.4799 1.4799 1.4994 1.4994 1.5998 1.5998 3.4948 3.4948 6.6426 6.6426 7.6803 7.6803 7.9711 7.9711 8.4629 8.4629 9.0916 9.0916 9.3789 9.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9558 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3611-0.5721 ( 4305 PWs) bands (ev): -20.8452 -20.8452 -20.8124 -20.8124 -7.5348 -7.5348 -7.4563 -7.4563 -5.6814 -5.6814 -5.5597 -5.5597 -5.3409 -5.3409 -5.2506 -5.2506 -0.3092 -0.3092 -0.2622 -0.2622 1.4515 1.4515 1.5004 1.5004 1.5784 1.5784 3.2612 3.2612 6.4116 6.4116 7.7762 7.7762 8.3631 8.3631 8.6049 8.6049 9.1424 9.1424 9.4443 9.4443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3611-0.2288 ( 4293 PWs) bands (ev): -20.8560 -20.8560 -20.8199 -20.8199 -7.5175 -7.5175 -7.4066 -7.4066 -5.6414 -5.6414 -5.4494 -5.4494 -5.3437 -5.3437 -5.2637 -5.2637 -0.3039 -0.3039 -0.2692 -0.2692 1.4626 1.4626 1.5215 1.5215 1.5447 1.5447 2.8857 2.8857 6.6035 6.6035 7.4758 7.4758 8.5090 8.5090 8.7444 8.7444 9.0700 9.0700 9.5698 9.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3611 0.1144 ( 4300 PWs) bands (ev): -20.8578 -20.8578 -20.8211 -20.8211 -7.5145 -7.5145 -7.3970 -7.3970 -5.6293 -5.6293 -5.4170 -5.4170 -5.3490 -5.3490 -5.2819 -5.2819 -0.3027 -0.3027 -0.2692 -0.2692 1.4718 1.4718 1.5174 1.5174 1.5426 1.5426 2.8133 2.8133 6.6176 6.6176 7.5411 7.5411 8.4623 8.4623 8.7466 8.7466 9.0409 9.0409 9.6129 9.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1154 0.6865 ( 4304 PWs) bands (ev): -20.8404 -20.8404 -20.8100 -20.8100 -7.5354 -7.5354 -7.4624 -7.4624 -5.6463 -5.6463 -5.5466 -5.5466 -5.4110 -5.4110 -5.3127 -5.3127 -0.2949 -0.2949 -0.2576 -0.2576 1.4862 1.4862 1.5085 1.5085 1.5702 1.5702 3.2291 3.2291 6.8365 6.8365 7.6553 7.6553 8.1491 8.1491 8.5009 8.5009 9.0871 9.0871 9.4656 9.4657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1154 1.0297 ( 4296 PWs) bands (ev): -20.8221 -20.8221 -20.7925 -20.7925 -7.5779 -7.5779 -7.5186 -7.5186 -5.6698 -5.6698 -5.6374 -5.6374 -5.5367 -5.5367 -5.3532 -5.3532 -0.2668 -0.2668 -0.2405 -0.2405 1.4772 1.4772 1.5549 1.5549 1.6191 1.6191 3.5820 3.5820 6.9125 6.9125 7.3469 7.3469 7.5084 7.5084 8.3537 8.3537 9.1186 9.1186 9.8655 9.8655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1154 1.3730 ( 4299 PWs) bands (ev): -20.8148 -20.8148 -20.7852 -20.7852 -7.5969 -7.5969 -7.5376 -7.5376 -5.6869 -5.6869 -5.6385 -5.6385 -5.6157 -5.6157 -5.3655 -5.3655 -0.2519 -0.2519 -0.2316 -0.2316 1.4724 1.4724 1.5722 1.5722 1.6523 1.6523 3.6806 3.6806 6.7975 6.7975 7.1582 7.1582 7.2506 7.2506 8.6373 8.6373 9.1168 9.1168 9.5827 9.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1154-0.3432 ( 4308 PWs) bands (ev): -20.8595 -20.8595 -20.8270 -20.8270 -7.4977 -7.4977 -7.3935 -7.3935 -5.6146 -5.6146 -5.4149 -5.4149 -5.3113 -5.3113 -5.2673 -5.2673 -0.3082 -0.3082 -0.2716 -0.2716 1.4525 1.4525 1.5210 1.5210 1.5447 1.5447 2.7474 2.7474 6.3514 6.3514 7.6419 7.6419 8.4739 8.4739 8.8407 8.8407 8.9498 8.9498 9.5299 9.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1154 0.0000 ( 4322 PWs) bands (ev): -20.8677 -20.8677 -20.8340 -20.8340 -7.4834 -7.4834 -7.3619 -7.3619 -5.5974 -5.5974 -5.3253 -5.3253 -5.2919 -5.2919 -5.2558 -5.2558 -0.3156 -0.3156 -0.2699 -0.2699 1.4427 1.4427 1.5075 1.5075 1.5637 1.5637 2.5176 2.5176 6.0364 6.0364 7.8191 7.8191 8.3682 8.3682 8.8153 8.8153 8.9276 8.9276 9.4307 9.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1303 0.9153 ( 4313 PWs) bands (ev): -20.8247 -20.8247 -20.7966 -20.7966 -7.5648 -7.5648 -7.5082 -7.5082 -5.6421 -5.6421 -5.5974 -5.5974 -5.5468 -5.5468 -5.3700 -5.3700 -0.2691 -0.2691 -0.2427 -0.2427 1.4817 1.4817 1.5630 1.5630 1.5983 1.5983 3.4830 3.4830 7.0684 7.0684 7.3511 7.3511 7.5390 7.5390 8.3309 8.3309 9.1832 9.1832 9.8007 9.8007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1303 1.2586 ( 4304 PWs) bands (ev): -20.8118 -20.8118 -20.7824 -20.7824 -7.6047 -7.6047 -7.5463 -7.5463 -5.7005 -5.7005 -5.6541 -5.6541 -5.6246 -5.6246 -5.3670 -5.3670 -0.2483 -0.2483 -0.2264 -0.2264 1.4704 1.4704 1.5745 1.5745 1.6682 1.6682 3.7357 3.7357 6.6962 6.6962 7.0494 7.0494 7.1877 7.1877 8.7829 8.7829 9.1981 9.1981 9.3251 9.3251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1303 1.6018 ( 4307 PWs) bands (ev): -20.8145 -20.8145 -20.7855 -20.7855 -7.5959 -7.5959 -7.5384 -7.5384 -5.6868 -5.6868 -5.6398 -5.6398 -5.6119 -5.6119 -5.3685 -5.3685 -0.2522 -0.2522 -0.2309 -0.2309 1.4728 1.4728 1.5723 1.5723 1.6525 1.6525 3.6857 3.6857 6.7803 6.7803 7.1311 7.1311 7.2420 7.2420 8.5902 8.5902 9.3026 9.3026 9.4503 9.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1303 1.9450 ( 4299 PWs) bands (ev): -20.8315 -20.8315 -20.8039 -20.8039 -7.5456 -7.5456 -7.4868 -7.4868 -5.6220 -5.6220 -5.5622 -5.5622 -5.4986 -5.4986 -5.3674 -5.3674 -0.2795 -0.2795 -0.2494 -0.2494 1.4882 1.4882 1.5562 1.5562 1.5657 1.5657 3.3377 3.3377 7.0788 7.0788 7.5100 7.5100 7.8093 7.8093 8.3680 8.3680 9.0774 9.0774 9.6874 9.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1303-0.4577 ( 4310 PWs) bands (ev): -20.8534 -20.8534 -20.8266 -20.8266 -7.4907 -7.4907 -7.4139 -7.4139 -5.5841 -5.5841 -5.4171 -5.4171 -5.3549 -5.3549 -5.3227 -5.3227 -0.3034 -0.3034 -0.2685 -0.2685 1.4770 1.4770 1.5093 1.5093 1.5448 1.5448 2.8297 2.8297 6.3665 6.3665 8.1371 8.1371 8.3887 8.3887 8.7063 8.7063 8.8027 8.8027 9.5385 9.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1303-0.1144 ( 4329 PWs) bands (ev): -20.8673 -20.8673 -20.8403 -20.8403 -7.4611 -7.4611 -7.3659 -7.3659 -5.5653 -5.5653 -5.3348 -5.3348 -5.2919 -5.2919 -5.2265 -5.2265 -0.3202 -0.3202 -0.2686 -0.2686 1.4343 1.4343 1.5042 1.5042 1.5726 1.5726 2.4759 2.4759 5.7477 5.7477 8.0618 8.0618 8.2868 8.2868 8.8459 8.8459 8.8972 8.8972 9.3676 9.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1303 0.2288 ( 4327 PWs) bands (ev): -20.8643 -20.8643 -20.8374 -20.8374 -7.4672 -7.4672 -7.3764 -7.3764 -5.5693 -5.5693 -5.3475 -5.3475 -5.3109 -5.3109 -5.2489 -5.2489 -0.3159 -0.3159 -0.2700 -0.2700 1.4427 1.4427 1.5062 1.5062 1.5640 1.5640 2.5547 2.5547 5.8881 5.8881 8.0703 8.0703 8.3392 8.3392 8.8066 8.8066 8.9507 8.9507 9.3202 9.3202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1303 0.5721 ( 4293 PWs) bands (ev): -20.8464 -20.8464 -20.8195 -20.8195 -7.5073 -7.5073 -7.4379 -7.4379 -5.5944 -5.5944 -5.4667 -5.4667 -5.3937 -5.3937 -5.3486 -5.3486 -0.2967 -0.2967 -0.2635 -0.2635 1.5011 1.5011 1.5060 1.5060 1.5440 1.5440 2.9998 2.9998 6.6452 6.6452 8.0273 8.0273 8.3494 8.3494 8.5413 8.5413 8.8215 8.8215 9.4871 9.4872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0982-0.2288 ( 4304 PWs) bands (ev): -20.8181 -20.8181 -20.7886 -20.7886 -7.5881 -7.5881 -7.5292 -7.5292 -5.6764 -5.6764 -5.6479 -5.6479 -5.5724 -5.5724 -5.3602 -5.3602 -0.2585 -0.2585 -0.2362 -0.2362 1.4746 1.4746 1.5649 1.5649 1.6358 1.6358 3.6393 3.6393 6.8764 6.8764 7.2482 7.2482 7.3416 7.3416 8.5152 8.5152 8.9759 8.9759 9.6247 9.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0982 0.1144 ( 4301 PWs) bands (ev): -20.8159 -20.8159 -20.7858 -20.7858 -7.5959 -7.5959 -7.5344 -7.5344 -5.6810 -5.6810 -5.6507 -5.6507 -5.6012 -5.6012 -5.3604 -5.3604 -0.2538 -0.2538 -0.2331 -0.2331 1.4723 1.4723 1.5705 1.5705 1.6477 1.6477 3.6644 3.6644 6.8473 6.8473 7.1957 7.1957 7.3363 7.3363 8.5757 8.5757 8.7909 8.7909 9.6318 9.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0982 0.4577 ( 4300 PWs) bands (ev): -20.8262 -20.8262 -20.7989 -20.7989 -7.5598 -7.5598 -7.5082 -7.5082 -5.6599 -5.6599 -5.6124 -5.6124 -5.4918 -5.4918 -5.3553 -5.3553 -0.2763 -0.2763 -0.2453 -0.2453 1.4822 1.4822 1.5395 1.5395 1.6019 1.6019 3.5008 3.5008 6.9835 6.9835 7.3915 7.3915 7.5897 7.5897 8.3968 8.3968 9.1577 9.1577 9.6500 9.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0982 0.8009 ( 4303 PWs) bands (ev): -20.8436 -20.8436 -20.8200 -20.8200 -7.5034 -7.5034 -7.4546 -7.4546 -5.6092 -5.6092 -5.5159 -5.5159 -5.3642 -5.3642 -5.3229 -5.3229 -0.3008 -0.3008 -0.2644 -0.2644 1.4748 1.4748 1.5104 1.5104 1.5555 1.5555 3.0794 3.0794 6.7340 6.7340 7.6342 7.6342 8.2893 8.2893 8.7490 8.7490 8.8992 8.8992 9.6079 9.6079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0982-1.6018 ( 4323 PWs) bands (ev): -20.8580 -20.8580 -20.8368 -20.8368 -7.4601 -7.4601 -7.4036 -7.4036 -5.5556 -5.5556 -5.4106 -5.4106 -5.3171 -5.3171 -5.2601 -5.2601 -0.3119 -0.3119 -0.2724 -0.2724 1.4462 1.4462 1.5129 1.5129 1.5525 1.5525 2.6769 2.6769 5.9798 5.9798 8.0821 8.0821 8.3765 8.3765 8.8058 8.8058 9.0615 9.0615 9.2421 9.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0982-1.2586 ( 4333 PWs) bands (ev): -20.8604 -20.8604 -20.8396 -20.8396 -7.4531 -7.4531 -7.3947 -7.3947 -5.5455 -5.5455 -5.3856 -5.3856 -5.3176 -5.3176 -5.2484 -5.2484 -0.3146 -0.3146 -0.2712 -0.2712 1.4434 1.4434 1.5078 1.5078 1.5604 1.5604 2.6067 2.6067 5.8421 5.8421 8.1681 8.1681 8.3415 8.3415 8.8252 8.8252 9.0389 9.0389 9.2321 9.2321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0982-0.9153 ( 4308 PWs) bands (ev): -20.8492 -20.8492 -20.8267 -20.8267 -7.4861 -7.4861 -7.4351 -7.4351 -5.5895 -5.5895 -5.4792 -5.4792 -5.3373 -5.3373 -5.3022 -5.3022 -0.3050 -0.3050 -0.2697 -0.2697 1.4616 1.4616 1.5179 1.5179 1.5446 1.5446 2.9248 2.9248 6.4549 6.4549 7.8199 7.8199 8.3879 8.3879 8.8027 8.8027 8.9141 8.9141 9.5057 9.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0982-0.5721 ( 4305 PWs) bands (ev): -20.8317 -20.8317 -20.8056 -20.8056 -7.5416 -7.5416 -7.4926 -7.4926 -5.6458 -5.6458 -5.5841 -5.5841 -5.4466 -5.4466 -5.3485 -5.3485 -0.2863 -0.2863 -0.2512 -0.2512 1.4866 1.4866 1.5212 1.5212 1.5853 1.5853 3.3810 3.3810 7.0716 7.0716 7.3620 7.3620 7.8074 7.8074 8.5196 8.5196 9.0504 9.0504 9.6581 9.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8525 0.0000 ( 4300 PWs) bands (ev): -20.8272 -20.8272 -20.7940 -20.7940 -7.5755 -7.5755 -7.4988 -7.4988 -5.6482 -5.6482 -5.6044 -5.6044 -5.5597 -5.5597 -5.3392 -5.3392 -0.2695 -0.2695 -0.2448 -0.2448 1.4785 1.4785 1.5633 1.5633 1.5969 1.5969 3.4569 3.4569 7.2681 7.2681 7.5254 7.5254 7.7131 7.7131 7.9569 7.9569 8.8779 8.8779 9.9129 9.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6600 0.6600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8525 0.3432 ( 4319 PWs) bands (ev): -20.8303 -20.8303 -20.7993 -20.7993 -7.5632 -7.5632 -7.4986 -7.4986 -5.6810 -5.6810 -5.6142 -5.6142 -5.4607 -5.4607 -5.3173 -5.3173 -0.2848 -0.2848 -0.2483 -0.2483 1.4807 1.4807 1.5191 1.5191 1.6018 1.6018 3.5024 3.5024 6.7389 6.7389 7.6898 7.6898 7.8475 7.8475 8.3873 8.3873 8.9884 8.9884 9.4860 9.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9147 0.9147 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8525 0.6865 ( 4305 PWs) bands (ev): -20.8381 -20.8381 -20.8120 -20.8120 -7.5296 -7.5296 -7.4839 -7.4839 -5.6694 -5.6694 -5.5972 -5.5972 -5.3459 -5.3459 -5.2845 -5.2845 -0.3075 -0.3075 -0.2590 -0.2590 1.4580 1.4580 1.4928 1.4928 1.5875 1.5875 3.3634 3.3634 6.7611 6.7611 7.3825 7.3825 8.1924 8.1924 8.8106 8.8106 9.0079 9.0079 9.3996 9.3996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8525 1.0297 ( 4303 PWs) bands (ev): -20.8464 -20.8464 -20.8248 -20.8248 -7.4905 -7.4905 -7.4500 -7.4500 -5.6064 -5.6064 -5.5205 -5.5205 -5.3216 -5.3216 -5.2925 -5.2925 -0.3068 -0.3068 -0.2696 -0.2696 1.4529 1.4529 1.5139 1.5139 1.5527 1.5527 3.0185 3.0185 6.6326 6.6326 7.5235 7.5235 8.3718 8.3718 8.8360 8.8360 8.9330 8.9330 9.5122 9.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8525-1.3730 ( 4304 PWs) bands (ev): -20.8500 -20.8500 -20.8301 -20.8301 -7.4722 -7.4722 -7.4312 -7.4312 -5.5565 -5.5565 -5.4058 -5.4058 -5.4019 -5.4019 -5.3189 -5.3189 -0.3026 -0.3026 -0.2697 -0.2697 1.4772 1.4772 1.5098 1.5098 1.5429 1.5429 2.8509 2.8509 6.2830 6.2830 8.2659 8.2659 8.4166 8.4166 8.7287 8.7288 8.9283 8.9283 9.2858 9.2859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6068 0.2288 ( 4305 PWs) bands (ev): -20.8428 -20.8428 -20.8075 -20.8075 -7.5453 -7.5453 -7.4537 -7.4537 -5.6631 -5.6631 -5.5376 -5.5376 -5.4226 -5.4226 -5.2895 -5.2895 -0.2943 -0.2943 -0.2583 -0.2583 1.4868 1.4868 1.5083 1.5083 1.5702 1.5702 3.2219 3.2219 6.7622 6.7622 7.7434 7.7434 8.2096 8.2096 8.5775 8.5776 8.9669 8.9669 9.4736 9.4736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1727 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6068 0.5721 ( 4310 PWs) bands (ev): -20.8405 -20.8405 -20.8094 -20.8094 -7.5422 -7.5422 -7.4783 -7.4783 -5.6966 -5.6966 -5.5994 -5.5994 -5.3389 -5.3389 -5.2513 -5.2513 -0.3118 -0.3118 -0.2586 -0.2586 1.4488 1.4488 1.4906 1.4906 1.5930 1.5930 3.4338 3.4338 6.2947 6.2947 7.9049 7.9049 8.3179 8.3179 8.6016 8.6016 9.1317 9.1317 9.3100 9.3100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6068 0.9153 ( 4304 PWs) bands (ev): -20.8383 -20.8383 -20.8117 -20.8117 -7.5309 -7.5309 -7.4827 -7.4827 -5.6710 -5.6710 -5.5964 -5.5964 -5.3464 -5.3464 -5.2829 -5.2829 -0.3073 -0.3073 -0.2591 -0.2591 1.4582 1.4582 1.4929 1.4929 1.5874 1.5874 3.3645 3.3645 6.7152 6.7152 7.4354 7.4354 8.1992 8.1992 8.7926 8.7926 9.0375 9.0375 9.3582 9.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6068 1.2586 ( 4300 PWs) bands (ev): -20.8374 -20.8374 -20.8132 -20.8132 -7.5195 -7.5195 -7.4709 -7.4709 -5.6080 -5.6080 -5.5240 -5.5240 -5.4335 -5.4335 -5.3636 -5.3636 -0.2890 -0.2890 -0.2582 -0.2582 1.4958 1.4958 1.5217 1.5217 1.5572 1.5572 3.1949 3.1949 6.9102 6.9102 7.6521 7.6521 8.0546 8.0546 8.6280 8.6280 8.9403 8.9403 9.5004 9.5004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6068-1.1441 ( 4310 PWs) bands (ev): -20.8376 -20.8376 -20.8128 -20.8128 -7.5223 -7.5223 -7.4743 -7.4743 -5.6285 -5.6285 -5.5514 -5.5514 -5.4026 -5.4026 -5.3379 -5.3379 -0.2938 -0.2938 -0.2586 -0.2586 1.4879 1.4879 1.5072 1.5072 1.5693 1.5693 3.2363 3.2363 6.9800 6.9800 7.4430 7.4430 8.0668 8.0668 8.6656 8.6656 8.9473 8.9473 9.6358 9.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6068-0.8009 ( 4306 PWs) bands (ev): -20.8390 -20.8390 -20.8110 -20.8110 -7.5354 -7.5354 -7.4845 -7.4845 -5.6858 -5.6858 -5.6069 -5.6069 -5.3314 -5.3314 -5.2637 -5.2637 -0.3122 -0.3122 -0.2590 -0.2590 1.4480 1.4480 1.4896 1.4896 1.5926 1.5926 3.4215 3.4215 6.4878 6.4878 7.5967 7.5967 8.2758 8.2758 8.8599 8.8599 9.0810 9.0810 9.2235 9.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6068-0.4577 ( 4311 PWs) bands (ev): -20.8414 -20.8414 -20.8086 -20.8086 -7.5441 -7.5441 -7.4707 -7.4707 -5.6916 -5.6916 -5.5831 -5.5831 -5.3604 -5.3604 -5.2581 -5.2581 -0.3069 -0.3069 -0.2584 -0.2584 1.4591 1.4591 1.4943 1.4943 1.5882 1.5882 3.3780 3.3780 6.3643 6.3643 8.0053 8.0053 8.2815 8.2815 8.4195 8.4195 9.1837 9.1837 9.3540 9.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6068-0.1144 ( 4306 PWs) bands (ev): -20.8433 -20.8433 -20.8072 -20.8072 -7.5453 -7.5453 -7.4478 -7.4478 -5.6465 -5.6465 -5.5177 -5.5177 -5.4505 -5.4505 -5.3053 -5.3053 -0.2899 -0.2899 -0.2584 -0.2584 1.4938 1.4938 1.5219 1.5219 1.5582 1.5582 3.1667 3.1667 6.9948 6.9948 7.6347 7.6347 8.1157 8.1157 8.5967 8.5967 8.9190 8.9190 9.6494 9.6494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5416-0.6865 ( 4316 PWs) bands (ev): -20.8397 -20.8397 -20.8102 -20.8102 -7.5392 -7.5392 -7.4832 -7.4832 -5.6940 -5.6940 -5.6089 -5.6089 -5.3265 -5.3265 -5.2547 -5.2547 -0.3138 -0.3138 -0.2588 -0.2588 1.4447 1.4447 1.4889 1.4889 1.5945 1.5945 3.4491 3.4491 6.3368 6.3368 7.7462 7.7462 8.3243 8.3243 8.8713 8.8713 9.0899 9.0899 9.1639 9.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1453 0.1453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5416-0.3432 ( 4305 PWs) bands (ev): -20.8402 -20.8402 -20.8100 -20.8100 -7.5368 -7.5368 -7.4692 -7.4692 -5.6660 -5.6660 -5.5699 -5.5699 -5.3797 -5.3797 -5.2901 -5.2901 -0.3005 -0.3005 -0.2587 -0.2587 1.4733 1.4733 1.4991 1.4991 1.5799 1.5799 3.2982 3.2982 6.6782 6.6782 7.6662 7.6662 8.1694 8.1694 8.5961 8.5961 9.1437 9.1437 9.3424 9.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5416-0.0000 ( 4308 PWs) bands (ev): -20.8407 -20.8407 -20.8099 -20.8099 -7.5340 -7.5340 -7.4556 -7.4556 -5.6185 -5.6185 -5.5191 -5.5191 -5.4480 -5.4480 -5.3419 -5.3419 -0.2878 -0.2878 -0.2582 -0.2582 1.4967 1.4967 1.5326 1.5326 1.5485 1.5485 3.1635 3.1635 6.9454 6.9454 7.7898 7.7898 8.1625 8.1625 8.3224 8.3224 8.9544 8.9544 9.6393 9.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7873-0.4577 ( 4304 PWs) bands (ev): -20.8325 -20.8325 -20.8030 -20.8030 -7.5539 -7.5539 -7.4964 -7.4964 -5.6836 -5.6836 -5.6152 -5.6152 -5.4152 -5.4152 -5.3057 -5.3057 -0.2938 -0.2938 -0.2511 -0.2511 1.4800 1.4800 1.4993 1.4993 1.5998 1.5998 3.4948 3.4948 6.6426 6.6426 7.6804 7.6804 7.9712 7.9712 8.4628 8.4628 9.0916 9.0916 9.3788 9.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9555 0.9555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7873-0.1144 ( 4298 PWs) bands (ev): -20.8268 -20.8268 -20.7954 -20.7954 -7.5711 -7.5711 -7.5016 -7.5016 -5.6517 -5.6517 -5.6102 -5.6102 -5.5363 -5.5363 -5.3454 -5.3454 -0.2709 -0.2709 -0.2450 -0.2450 1.4800 1.4800 1.5562 1.5562 1.5991 1.5991 3.4730 3.4730 7.1079 7.1079 7.4654 7.4654 7.6600 7.6600 8.2125 8.2125 8.9730 8.9730 9.9063 9.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7873 0.2288 ( 4297 PWs) bands (ev): -20.8280 -20.8280 -20.7970 -20.7970 -7.5675 -7.5675 -7.5013 -7.5013 -5.6664 -5.6664 -5.6144 -5.6144 -5.4998 -5.4998 -5.3357 -5.3357 -0.2765 -0.2765 -0.2463 -0.2463 1.4806 1.4806 1.5397 1.5397 1.6014 1.6014 3.4900 3.4900 6.9399 6.9399 7.5280 7.5280 7.7117 7.7117 8.3491 8.3491 8.9756 8.9756 9.7251 9.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6814 0.6814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7873 0.5721 ( 4309 PWs) bands (ev): -20.8356 -20.8356 -20.8069 -20.8069 -7.5445 -7.5445 -7.4898 -7.4898 -5.6825 -5.6825 -5.6082 -5.6082 -5.3776 -5.3776 -5.2904 -5.2904 -0.3019 -0.3019 -0.2547 -0.2547 1.4710 1.4710 1.4912 1.4912 1.5951 1.5951 3.4505 3.4505 6.5952 6.5952 7.6572 7.6572 8.0919 8.0919 8.6264 8.6264 9.1004 9.1004 9.2741 9.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7873-1.8306 ( 4310 PWs) bands (ev): -20.8460 -20.8460 -20.8189 -20.8189 -7.5133 -7.5133 -7.4518 -7.4518 -5.6463 -5.6463 -5.5427 -5.5427 -5.3225 -5.3225 -5.2706 -5.2706 -0.3090 -0.3090 -0.2666 -0.2666 1.4491 1.4491 1.5067 1.5067 1.5657 1.5657 3.1298 3.1298 6.6706 6.6706 7.4262 7.4262 8.3740 8.3740 8.8098 8.8098 9.0033 9.0033 9.5024 9.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7873-1.4874 ( 4298 PWs) bands (ev): -20.8529 -20.8529 -20.8261 -20.8261 -7.4924 -7.4924 -7.4168 -7.4168 -5.5903 -5.5903 -5.4348 -5.4348 -5.3472 -5.3472 -5.3132 -5.3132 -0.3029 -0.3029 -0.2698 -0.2698 1.4718 1.4718 1.5154 1.5154 1.5422 1.5422 2.8515 2.8515 6.3978 6.3978 7.9908 7.9908 8.4237 8.4237 8.7285 8.7285 8.8521 8.8521 9.5254 9.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7873-1.1441 ( 4302 PWs) bands (ev): -20.8514 -20.8514 -20.8246 -20.8246 -7.4970 -7.4970 -7.4250 -7.4250 -5.6062 -5.6062 -5.4699 -5.4699 -5.3350 -5.3350 -5.2943 -5.2943 -0.3042 -0.3042 -0.2700 -0.2700 1.4620 1.4620 1.5196 1.5196 1.5437 1.5437 2.9143 2.9143 6.4833 6.4833 7.7507 7.7507 8.4159 8.4159 8.7959 8.7959 8.9151 8.9151 9.5209 9.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1088 0.1088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7873-0.8009 ( 4310 PWs) bands (ev): -20.8426 -20.8426 -20.8151 -20.8151 -7.5235 -7.5235 -7.4666 -7.4666 -5.6631 -5.6631 -5.5720 -5.5720 -5.3297 -5.3297 -5.2709 -5.2709 -0.3097 -0.3097 -0.2630 -0.2630 1.4505 1.4505 1.4989 1.4989 1.5777 1.5777 3.2547 3.2547 6.6633 6.6633 7.4513 7.4513 8.3212 8.3212 8.7856 8.7856 9.0482 9.0482 9.4205 9.4205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0330-0.2288 ( 4304 PWs) bands (ev): -20.8181 -20.8181 -20.7886 -20.7886 -7.5881 -7.5881 -7.5292 -7.5292 -5.6764 -5.6764 -5.6479 -5.6479 -5.5724 -5.5724 -5.3602 -5.3602 -0.2585 -0.2585 -0.2362 -0.2362 1.4746 1.4746 1.5649 1.5649 1.6358 1.6358 3.6393 3.6393 6.8764 6.8764 7.2482 7.2482 7.3416 7.3416 8.5152 8.5152 8.9759 8.9759 9.6247 9.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0330 0.1144 ( 4301 PWs) bands (ev): -20.8159 -20.8159 -20.7858 -20.7858 -7.5959 -7.5959 -7.5344 -7.5344 -5.6810 -5.6810 -5.6507 -5.6507 -5.6012 -5.6012 -5.3604 -5.3604 -0.2538 -0.2538 -0.2331 -0.2331 1.4723 1.4723 1.5705 1.5705 1.6477 1.6477 3.6644 3.6644 6.8473 6.8473 7.1957 7.1957 7.3363 7.3363 8.5757 8.5757 8.7909 8.7909 9.6318 9.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0330 0.4577 ( 4300 PWs) bands (ev): -20.8262 -20.8262 -20.7989 -20.7989 -7.5598 -7.5598 -7.5082 -7.5082 -5.6599 -5.6599 -5.6124 -5.6124 -5.4918 -5.4918 -5.3553 -5.3553 -0.2763 -0.2763 -0.2453 -0.2453 1.4822 1.4822 1.5395 1.5395 1.6019 1.6019 3.5008 3.5008 6.9835 6.9835 7.3915 7.3915 7.5897 7.5897 8.3968 8.3968 9.1577 9.1577 9.6500 9.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0330 0.8009 ( 4303 PWs) bands (ev): -20.8436 -20.8436 -20.8200 -20.8200 -7.5034 -7.5034 -7.4546 -7.4546 -5.6092 -5.6092 -5.5159 -5.5159 -5.3642 -5.3642 -5.3229 -5.3229 -0.3008 -0.3008 -0.2644 -0.2644 1.4748 1.4748 1.5104 1.5104 1.5555 1.5555 3.0794 3.0794 6.7340 6.7340 7.6342 7.6342 8.2893 8.2893 8.7490 8.7490 8.8992 8.8992 9.6079 9.6079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0330-1.6018 ( 4323 PWs) bands (ev): -20.8580 -20.8580 -20.8368 -20.8368 -7.4601 -7.4601 -7.4036 -7.4036 -5.5556 -5.5556 -5.4106 -5.4106 -5.3171 -5.3171 -5.2601 -5.2601 -0.3119 -0.3119 -0.2724 -0.2724 1.4462 1.4462 1.5129 1.5129 1.5525 1.5525 2.6769 2.6769 5.9798 5.9798 8.0821 8.0821 8.3765 8.3765 8.8058 8.8058 9.0615 9.0615 9.2421 9.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0330-1.2586 ( 4333 PWs) bands (ev): -20.8604 -20.8604 -20.8396 -20.8396 -7.4531 -7.4531 -7.3947 -7.3947 -5.5455 -5.5455 -5.3856 -5.3856 -5.3176 -5.3176 -5.2484 -5.2484 -0.3146 -0.3146 -0.2712 -0.2712 1.4434 1.4434 1.5078 1.5078 1.5604 1.5604 2.6067 2.6067 5.8421 5.8421 8.1681 8.1681 8.3415 8.3415 8.8252 8.8252 9.0389 9.0389 9.2321 9.2321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0330-0.9153 ( 4308 PWs) bands (ev): -20.8492 -20.8492 -20.8267 -20.8267 -7.4861 -7.4861 -7.4351 -7.4351 -5.5895 -5.5895 -5.4792 -5.4792 -5.3373 -5.3373 -5.3022 -5.3022 -0.3050 -0.3050 -0.2697 -0.2697 1.4616 1.4616 1.5179 1.5179 1.5446 1.5446 2.9248 2.9248 6.4549 6.4549 7.8199 7.8199 8.3879 8.3879 8.8027 8.8027 8.9141 8.9141 9.5057 9.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0330-0.5721 ( 4305 PWs) bands (ev): -20.8317 -20.8317 -20.8056 -20.8056 -7.5416 -7.5416 -7.4926 -7.4926 -5.6458 -5.6458 -5.5841 -5.5841 -5.4466 -5.4466 -5.3485 -5.3485 -0.2863 -0.2863 -0.2512 -0.2512 1.4866 1.4866 1.5212 1.5212 1.5853 1.5853 3.3810 3.3810 7.0716 7.0716 7.3620 7.3620 7.8074 7.8074 8.5196 8.5196 9.0504 9.0504 9.6580 9.6581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1955-1.3730 ( 4304 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6078 -7.6078 -7.5489 -7.5489 -5.7008 -5.7008 -5.6692 -5.6692 -5.6227 -5.6227 -5.3666 -5.3666 -0.2471 -0.2471 -0.2247 -0.2247 1.4695 1.4695 1.5751 1.5751 1.6738 1.6738 3.7517 3.7517 6.6582 6.6582 6.9961 6.9961 7.2753 7.2753 8.6663 8.6663 8.8063 8.8063 9.5785 9.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1955-1.0297 ( 4312 PWs) bands (ev): -20.8184 -20.8184 -20.7909 -20.7909 -7.5798 -7.5798 -7.5277 -7.5277 -5.6667 -5.6667 -5.6176 -5.6176 -5.5830 -5.5830 -5.3767 -5.3767 -0.2589 -0.2589 -0.2363 -0.2363 1.4775 1.4775 1.5683 1.5683 1.6287 1.6287 3.6088 3.6088 6.8901 6.8901 7.2401 7.2401 7.2858 7.2858 8.4270 8.4270 9.3971 9.3971 9.5469 9.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1955-0.6865 ( 4290 PWs) bands (ev): -20.8367 -20.8367 -20.8139 -20.8139 -7.5153 -7.5153 -7.4727 -7.4727 -5.5966 -5.5966 -5.5023 -5.5023 -5.4547 -5.4547 -5.3794 -5.3794 -0.2887 -0.2887 -0.2565 -0.2565 1.4967 1.4967 1.5333 1.5333 1.5488 1.5488 3.1829 3.1829 6.8741 6.8741 7.7239 7.7239 8.0328 8.0328 8.7145 8.7145 8.9581 8.9581 9.3124 9.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4668 0.4668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1955-0.3432 ( 4316 PWs) bands (ev): -20.8555 -20.8555 -20.8368 -20.8368 -7.4549 -7.4549 -7.4136 -7.4136 -5.5408 -5.5408 -5.3955 -5.3955 -5.3584 -5.3584 -5.2771 -5.2771 -0.3100 -0.3100 -0.2709 -0.2709 1.4569 1.4569 1.5076 1.5076 1.5529 1.5529 2.7066 2.7066 5.9949 5.9949 8.3121 8.3121 8.3569 8.3569 8.7905 8.7905 9.0528 9.0528 9.2417 9.2417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1955-2.7459 ( 4326 PWs) bands (ev): -20.8634 -20.8634 -20.8462 -20.8462 -7.4310 -7.4310 -7.3885 -7.3885 -5.5188 -5.5188 -5.3834 -5.3834 -5.2896 -5.2896 -5.2136 -5.2136 -0.3218 -0.3218 -0.2682 -0.2682 1.4314 1.4314 1.5027 1.5027 1.5760 1.5760 2.4949 2.4949 5.5594 5.5594 8.1926 8.1926 8.2510 8.2510 8.8869 8.8869 8.9293 8.9293 9.3543 9.3543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7221 ev ! total energy = -225.34477969 Ry Harris-Foulkes estimate = -225.34477969 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -60.77458134 Ry hartree contribution = 46.28201990 Ry xc contribution = -72.46697153 Ry ewald contribution = -138.38507489 Ry smearing contrib. (-TS) = -0.00017183 Ry convergence has been achieved in 12 iterations Writing output data file Ba2Hg.save init_run : 6.52s CPU 6.72s WALL ( 1 calls) electrons : 301.38s CPU 306.31s WALL ( 1 calls) Called by init_run: wfcinit : 6.01s CPU 6.12s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 245.25s CPU 248.24s WALL ( 13 calls) sum_band : 54.25s CPU 55.33s WALL ( 13 calls) v_of_rho : 0.31s CPU 0.31s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.29s CPU 0.29s WALL ( 13 calls) newd : 1.34s CPU 2.21s WALL ( 13 calls) mix_rho : 0.14s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.42s WALL ( 3564 calls) cegterg : 238.92s CPU 241.24s WALL ( 1716 calls) Called by sum_band: sum_band:bec : 5.56s CPU 5.63s WALL ( 1716 calls) addusdens : 0.96s CPU 1.67s WALL ( 13 calls) Called by *egterg: h_psi : 200.16s CPU 202.03s WALL ( 8116 calls) s_psi : 3.67s CPU 3.76s WALL ( 8116 calls) g_psi : 0.15s CPU 0.18s WALL ( 6268 calls) cdiaghg : 29.50s CPU 30.25s WALL ( 7852 calls) cegterg:over : 3.46s CPU 3.36s WALL ( 6268 calls) cegterg:upda : 3.41s CPU 3.31s WALL ( 6268 calls) cegterg:last : 1.12s CPU 1.21s WALL ( 1840 calls) cdiaghg:chol : 1.75s CPU 1.87s WALL ( 7852 calls) cdiaghg:inve : 0.82s CPU 0.78s WALL ( 7852 calls) cdiaghg:para : 1.78s CPU 1.82s WALL ( 15704 calls) Called by h_psi: h_psi:vloc : 191.09s CPU 192.71s WALL ( 8116 calls) h_psi:vnl : 8.88s CPU 9.14s WALL ( 8116 calls) add_vuspsi : 4.49s CPU 4.50s WALL ( 8116 calls) General routines calbec : 6.00s CPU 6.28s WALL ( 9832 calls) fft : 0.61s CPU 0.63s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 205.81s CPU 207.25s WALL ( 891512 calls) interpolate : 0.20s CPU 0.21s WALL ( 104 calls) Parallel routines fft_scatter : 60.17s CPU 61.03s WALL ( 892013 calls) PWSCF : 5m14.67s CPU 5m22.91s WALL This run was terminated on: 14:23:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=