Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:16:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 96 62 21 1891 991 198 Max 97 63 22 1892 1005 200 Sum 3467 2255 763 68083 35913 7163 bravais-lattice index = 14 lattice parameter (alat) = 15.1962 a.u. unit-cell volume = 879.8549 (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 = 45.0000 Ry charge density cutoff = 276.0000 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)= 15.196230 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.865225 celldm(5)= -0.865225 celldm(6)= 0.730450 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.730450 0.682966 0.000000 ) a(3) = ( -0.865225 -0.341483 0.367117 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.069527 1.361964 ) b(2) = ( 0.000000 1.464202 1.361964 ) b(3) = ( 0.000000 0.000000 2.723928 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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) Zn 12.00 65.40900 Zn( 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 0.3404909), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.6809819), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 1.0214728), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.3619638), wk = 0.0034722 k( 6) = ( 0.0000000 0.2440337 0.2269940), wk = 0.0069444 k( 7) = ( 0.0000000 0.2440337 0.5674849), wk = 0.0069444 k( 8) = ( 0.0000000 0.2440337 0.9079758), wk = 0.0069444 k( 9) = ( 0.0000000 0.2440337 1.2484668), wk = 0.0069444 k( 10) = ( 0.0000000 0.2440337 -1.1349698), wk = 0.0069444 k( 11) = ( 0.0000000 0.2440337 -0.7944789), wk = 0.0069444 k( 12) = ( 0.0000000 0.2440337 -0.4539879), wk = 0.0069444 k( 13) = ( 0.0000000 0.2440337 -0.1134970), wk = 0.0069444 k( 14) = ( 0.0000000 0.4880673 0.4539879), wk = 0.0069444 k( 15) = ( 0.0000000 0.4880673 0.7944789), wk = 0.0069444 k( 16) = ( 0.0000000 0.4880673 1.1349698), wk = 0.0069444 k( 17) = ( 0.0000000 0.4880673 1.4754608), wk = 0.0069444 k( 18) = ( 0.0000000 0.4880673 -0.9079758), wk = 0.0069444 k( 19) = ( 0.0000000 0.4880673 -0.5674849), wk = 0.0069444 k( 20) = ( 0.0000000 0.4880673 -0.2269940), wk = 0.0069444 k( 21) = ( 0.0000000 0.4880673 0.1134970), wk = 0.0069444 k( 22) = ( 0.0000000 -0.7321010 -0.6809819), wk = 0.0069444 k( 23) = ( 0.0000000 -0.7321010 -0.3404909), wk = 0.0138889 k( 24) = ( 0.0000000 -0.7321010 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1782545 0.2269940), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1782545 0.5674849), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1782545 0.9079758), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1782545 1.2484668), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1782545 -1.1349698), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1782545 -0.7944789), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1782545 -0.4539879), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1782545 -0.1134970), wk = 0.0069444 k( 33) = ( 0.1666667 0.0657792 0.4539879), wk = 0.0069444 k( 34) = ( 0.1666667 0.0657792 0.7944789), wk = 0.0069444 k( 35) = ( 0.1666667 0.0657792 1.1349698), wk = 0.0069444 k( 36) = ( 0.1666667 0.0657792 1.4754608), wk = 0.0069444 k( 37) = ( 0.1666667 0.0657792 -0.9079758), wk = 0.0069444 k( 38) = ( 0.1666667 0.0657792 -0.5674849), wk = 0.0069444 k( 39) = ( 0.1666667 0.0657792 -0.2269940), wk = 0.0069444 k( 40) = ( 0.1666667 0.0657792 0.1134970), wk = 0.0069444 k( 41) = ( 0.1666667 0.3098129 0.6809819), wk = 0.0138889 k( 42) = ( 0.1666667 0.3098129 1.0214728), wk = 0.0138889 k( 43) = ( 0.1666667 0.3098129 1.3619638), wk = 0.0069444 k( 44) = ( 0.1666667 0.3098129 -0.3404909), wk = 0.0138889 k( 45) = ( 0.1666667 0.3098129 -0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.9103555 -0.4539879), wk = 0.0069444 k( 47) = ( 0.1666667 -0.9103555 -0.1134970), wk = 0.0069444 k( 48) = ( 0.1666667 -0.9103555 0.2269940), wk = 0.0069444 k( 49) = ( 0.1666667 -0.9103555 0.5674849), wk = 0.0069444 k( 50) = ( 0.1666667 -0.9103555 -1.8159517), wk = 0.0069444 k( 51) = ( 0.1666667 -0.9103555 -1.4754608), wk = 0.0069444 k( 52) = ( 0.1666667 -0.9103555 -1.1349698), wk = 0.0069444 k( 53) = ( 0.1666667 -0.9103555 -0.7944789), wk = 0.0069444 k( 54) = ( 0.1666667 -0.6663218 -0.2269940), wk = 0.0069444 k( 55) = ( 0.1666667 -0.6663218 0.1134970), wk = 0.0069444 k( 56) = ( 0.1666667 -0.6663218 0.4539879), wk = 0.0069444 k( 57) = ( 0.1666667 -0.6663218 0.7944789), wk = 0.0069444 k( 58) = ( 0.1666667 -0.6663218 -1.5889577), wk = 0.0069444 k( 59) = ( 0.1666667 -0.6663218 -1.2484668), wk = 0.0069444 k( 60) = ( 0.1666667 -0.6663218 -0.9079758), wk = 0.0069444 k( 61) = ( 0.1666667 -0.6663218 -0.5674849), wk = 0.0069444 k( 62) = ( 0.1666667 -0.4222881 -0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.4222881 0.3404909), wk = 0.0138889 k( 64) = ( 0.1666667 -0.4222881 0.6809819), wk = 0.0138889 k( 65) = ( 0.1666667 -0.4222881 1.0214728), wk = 0.0138889 k( 66) = ( 0.1666667 -0.4222881 -1.3619638), wk = 0.0069444 k( 67) = ( 0.3333333 -0.3565089 0.4539879), wk = 0.0069444 k( 68) = ( 0.3333333 -0.3565089 0.7944789), wk = 0.0069444 k( 69) = ( 0.3333333 -0.3565089 1.1349698), wk = 0.0069444 k( 70) = ( 0.3333333 -0.3565089 1.4754608), wk = 0.0069444 k( 71) = ( 0.3333333 -0.3565089 -0.9079758), wk = 0.0069444 k( 72) = ( 0.3333333 -0.3565089 -0.5674849), wk = 0.0069444 k( 73) = ( 0.3333333 -0.3565089 -0.2269940), wk = 0.0069444 k( 74) = ( 0.3333333 -0.3565089 0.1134970), wk = 0.0069444 k( 75) = ( 0.3333333 -0.1124753 0.6809819), wk = 0.0138889 k( 76) = ( 0.3333333 -0.1124753 1.0214728), wk = 0.0138889 k( 77) = ( 0.3333333 -0.1124753 1.3619638), wk = 0.0069444 k( 78) = ( 0.3333333 -0.1124753 -0.3404909), wk = 0.0138889 k( 79) = ( 0.3333333 -0.1124753 -0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1315584 0.9079758), wk = 0.0069444 k( 81) = ( 0.3333333 0.1315584 1.2484668), wk = 0.0069444 k( 82) = ( 0.3333333 0.1315584 1.5889577), wk = 0.0069444 k( 83) = ( 0.3333333 0.1315584 1.9294487), wk = 0.0069444 k( 84) = ( 0.3333333 0.1315584 -0.4539879), wk = 0.0069444 k( 85) = ( 0.3333333 0.1315584 -0.1134970), wk = 0.0069444 k( 86) = ( 0.3333333 0.1315584 0.2269940), wk = 0.0069444 k( 87) = ( 0.3333333 0.1315584 0.5674849), wk = 0.0069444 k( 88) = ( 0.3333333 -1.0886099 -0.2269940), wk = 0.0069444 k( 89) = ( 0.3333333 -1.0886099 0.1134970), wk = 0.0069444 k( 90) = ( 0.3333333 -1.0886099 0.4539879), wk = 0.0069444 k( 91) = ( 0.3333333 -1.0886099 0.7944789), wk = 0.0069444 k( 92) = ( 0.3333333 -1.0886099 -1.5889577), wk = 0.0069444 k( 93) = ( 0.3333333 -1.0886099 -1.2484668), wk = 0.0069444 k( 94) = ( 0.3333333 -1.0886099 -0.9079758), wk = 0.0069444 k( 95) = ( 0.3333333 -1.0886099 -0.5674849), wk = 0.0069444 k( 96) = ( 0.3333333 -0.8445762 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.8445762 0.3404909), wk = 0.0138889 k( 98) = ( 0.3333333 -0.8445762 0.6809819), wk = 0.0138889 k( 99) = ( 0.3333333 -0.8445762 1.0214728), wk = 0.0138889 k( 100) = ( 0.3333333 -0.8445762 -1.3619638), wk = 0.0069444 k( 101) = ( 0.3333333 -0.6005426 0.2269940), wk = 0.0069444 k( 102) = ( 0.3333333 -0.6005426 0.5674849), wk = 0.0069444 k( 103) = ( 0.3333333 -0.6005426 0.9079758), wk = 0.0069444 k( 104) = ( 0.3333333 -0.6005426 1.2484668), wk = 0.0069444 k( 105) = ( 0.3333333 -0.6005426 -1.1349698), wk = 0.0069444 k( 106) = ( 0.3333333 -0.6005426 -0.7944789), wk = 0.0069444 k( 107) = ( 0.3333333 -0.6005426 -0.4539879), wk = 0.0069444 k( 108) = ( 0.3333333 -0.6005426 -0.1134970), wk = 0.0069444 k( 109) = ( -0.5000000 0.5347634 -0.6809819), wk = 0.0069444 k( 110) = ( -0.5000000 0.5347634 -0.3404909), wk = 0.0138889 k( 111) = ( -0.5000000 0.5347634 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.7787970 -0.4539879), wk = 0.0069444 k( 113) = ( -0.5000000 0.7787970 -0.1134970), wk = 0.0069444 k( 114) = ( -0.5000000 0.7787970 0.2269940), wk = 0.0069444 k( 115) = ( -0.5000000 0.7787970 0.5674849), wk = 0.0069444 k( 116) = ( -0.5000000 0.7787970 -1.8159517), wk = 0.0069444 k( 117) = ( -0.5000000 0.7787970 -1.4754608), wk = 0.0069444 k( 118) = ( -0.5000000 0.7787970 -1.1349698), wk = 0.0069444 k( 119) = ( -0.5000000 0.7787970 -0.7944789), wk = 0.0069444 k( 120) = ( -0.5000000 1.0228307 -0.2269940), wk = 0.0069444 k( 121) = ( -0.5000000 1.0228307 0.1134970), wk = 0.0069444 k( 122) = ( -0.5000000 1.0228307 0.4539879), wk = 0.0069444 k( 123) = ( -0.5000000 1.0228307 0.7944789), wk = 0.0069444 k( 124) = ( -0.5000000 1.0228307 -1.5889577), wk = 0.0069444 k( 125) = ( -0.5000000 1.0228307 -1.2484668), wk = 0.0069444 k( 126) = ( -0.5000000 1.0228307 -0.9079758), wk = 0.0069444 k( 127) = ( -0.5000000 1.0228307 -0.5674849), wk = 0.0069444 k( 128) = ( -0.5000000 -0.1973376 -1.3619638), wk = 0.0034722 k( 129) = ( -0.5000000 -0.1973376 -1.0214728), wk = 0.0069444 k( 130) = ( -0.5000000 -0.1973376 -0.6809819), wk = 0.0069444 k( 131) = ( -0.5000000 -0.1973376 -0.3404909), wk = 0.0069444 k( 132) = ( -0.5000000 -0.1973376 -2.7239275), 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: 68083 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 35913 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 258, 40) NL pseudopotentials 0.20 Mb ( 129, 104) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.01 Mb ( 1891) G-vector shells 0.01 Mb ( 890) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 258, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.96250, renormalised to 32.00000 Starting wfc are 38 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 8.5 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 total cpu time spent up to now is 55.1 secs total energy = -273.89444483 Ry Harris-Foulkes estimate = -273.93686055 Ry estimated scf accuracy < 0.05793651 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 4.4 total cpu time spent up to now is 82.7 secs total energy = -273.86348786 Ry Harris-Foulkes estimate = -274.01082785 Ry estimated scf accuracy < 0.52979901 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 3.2 total cpu time spent up to now is 107.9 secs total energy = -273.92980512 Ry Harris-Foulkes estimate = -273.93086162 Ry estimated scf accuracy < 0.00257049 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-06, avg # of iterations = 3.6 total cpu time spent up to now is 130.6 secs total energy = -273.93048807 Ry Harris-Foulkes estimate = -273.93060067 Ry estimated scf accuracy < 0.00041550 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.2 total cpu time spent up to now is 151.1 secs total energy = -273.93058966 Ry Harris-Foulkes estimate = -273.93059096 Ry estimated scf accuracy < 0.00002955 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 2.8 total cpu time spent up to now is 172.8 secs total energy = -273.93059497 Ry Harris-Foulkes estimate = -273.93059573 Ry estimated scf accuracy < 0.00000292 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 3.1 total cpu time spent up to now is 194.0 secs total energy = -273.93059532 Ry Harris-Foulkes estimate = -273.93059559 Ry estimated scf accuracy < 0.00000102 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 215.4 secs total energy = -273.93059548 Ry Harris-Foulkes estimate = -273.93059551 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 235.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4491 PWs) bands (ev): -21.6420 -21.6420 -21.5947 -21.5947 -8.2544 -8.2544 -8.0672 -8.0672 -6.3747 -6.3747 -6.0330 -6.0330 -5.9869 -5.9869 -5.9692 -5.9692 -0.0740 -0.0740 -0.0632 -0.0632 0.2730 0.2730 0.2861 0.2861 0.3006 0.3006 2.2808 2.2808 5.6128 5.6128 6.4761 6.4761 7.3435 7.3435 7.8634 7.8634 8.4778 8.4778 9.2092 9.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3405 ( 4486 PWs) bands (ev): -21.6303 -21.6303 -21.5878 -21.5878 -8.2664 -8.2664 -8.1074 -8.1074 -6.3759 -6.3759 -6.1112 -6.1112 -6.0526 -6.0526 -6.0022 -6.0022 -0.0704 -0.0704 -0.0632 -0.0632 0.2784 0.2784 0.2881 0.2881 0.2956 0.2956 2.5758 2.5758 6.0316 6.0316 6.3507 6.3507 7.5976 7.5976 7.7459 7.7459 8.3696 8.3696 9.2731 9.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6810 ( 4494 PWs) bands (ev): -21.6023 -21.6023 -21.5713 -21.5713 -8.2993 -8.2993 -8.2011 -8.2011 -6.3752 -6.3752 -6.2543 -6.2543 -6.2285 -6.2285 -6.0656 -6.0656 -0.0657 -0.0657 -0.0601 -0.0601 0.2833 0.2833 0.2946 0.2946 0.2949 0.2949 3.2016 3.2016 6.4192 6.4192 6.7949 6.7949 7.2683 7.2683 7.7912 7.7912 7.9572 7.9572 8.8553 8.8553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 1.0215 ( 4480 PWs) bands (ev): -21.5743 -21.5743 -21.5549 -21.5549 -8.3365 -8.3365 -8.2893 -8.2893 -6.4214 -6.4214 -6.3815 -6.3815 -6.3110 -6.3110 -6.1347 -6.1347 -0.0615 -0.0615 -0.0551 -0.0551 0.2753 0.2753 0.2998 0.2998 0.3157 0.3157 3.6987 3.6987 6.4391 6.4391 6.5076 6.5076 6.7776 6.7776 7.3563 7.3563 7.7507 7.7507 8.8267 8.8267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.3620 ( 4460 PWs) bands (ev): -21.5627 -21.5627 -21.5482 -21.5482 -8.3528 -8.3528 -8.3242 -8.3242 -6.4618 -6.4618 -6.4366 -6.4366 -6.3064 -6.3064 -6.1646 -6.1646 -0.0597 -0.0597 -0.0520 -0.0520 0.2730 0.2730 0.3018 0.3018 0.3258 0.3258 3.8968 3.8968 6.0919 6.0919 6.1161 6.1161 6.5883 6.5883 7.6087 7.6087 7.7883 7.7883 8.7166 8.7166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2440 0.2270 ( 4477 PWs) bands (ev): -21.6312 -21.6312 -21.5896 -21.5896 -8.2622 -8.2622 -8.1058 -8.1058 -6.3767 -6.3767 -6.1075 -6.1075 -6.0536 -6.0536 -5.9775 -5.9775 -0.0715 -0.0715 -0.0631 -0.0631 0.2764 0.2764 0.2886 0.2886 0.2964 0.2964 2.5591 2.5591 5.8213 5.8213 6.4190 6.4190 7.5275 7.5275 7.8977 7.8977 8.3373 8.3373 9.0901 9.0901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2440 0.5675 ( 4492 PWs) bands (ev): -21.6097 -21.6097 -21.5778 -21.5778 -8.2870 -8.2870 -8.1816 -8.1816 -6.3967 -6.3967 -6.2408 -6.2408 -6.1445 -6.1445 -6.0177 -6.0177 -0.0690 -0.0690 -0.0605 -0.0605 0.2825 0.2825 0.2869 0.2869 0.2984 0.2984 3.0852 3.0852 5.9669 5.9669 6.7369 6.7369 7.6166 7.6166 7.7544 7.7544 8.3214 8.3214 8.7784 8.7795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2440 0.9080 ( 4483 PWs) bands (ev): -21.5831 -21.5831 -21.5631 -21.5631 -8.3184 -8.3184 -8.2661 -8.2661 -6.4145 -6.4145 -6.3605 -6.3605 -6.2427 -6.2427 -6.1032 -6.1032 -0.0646 -0.0646 -0.0566 -0.0566 0.2780 0.2780 0.2942 0.2942 0.3102 0.3102 3.5896 3.5896 6.2126 6.2126 6.7999 6.7999 6.8985 6.8985 7.5045 7.5045 7.9708 7.9708 8.9038 8.9038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8522 0.8522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2440 1.2485 ( 4460 PWs) bands (ev): -21.5671 -21.5671 -21.5540 -21.5540 -8.3374 -8.3374 -8.3115 -8.3115 -6.4462 -6.4462 -6.4031 -6.4031 -6.2913 -6.2913 -6.1625 -6.1625 -0.0605 -0.0605 -0.0534 -0.0534 0.2747 0.2747 0.3005 0.3005 0.3204 0.3204 3.8305 3.8305 6.2133 6.2133 6.2971 6.2971 6.4134 6.4134 7.5535 7.5535 8.3278 8.3278 8.5749 8.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2440-1.1350 ( 4460 PWs) bands (ev): -21.5705 -21.5705 -21.5560 -21.5560 -8.3333 -8.3333 -8.3022 -8.3022 -6.4372 -6.4372 -6.3960 -6.3960 -6.2823 -6.2823 -6.1495 -6.1495 -0.0614 -0.0614 -0.0543 -0.0543 0.2753 0.2753 0.2993 0.2993 0.3180 0.3180 3.7803 3.7803 6.2820 6.2820 6.4171 6.4171 6.4684 6.4684 7.5374 7.5374 8.1629 8.1629 8.6765 8.6765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2440-0.7945 ( 4482 PWs) bands (ev): -21.5915 -21.5915 -21.5678 -21.5678 -8.3085 -8.3085 -8.2405 -8.2405 -6.4075 -6.4075 -6.3278 -6.3278 -6.2130 -6.2130 -6.0742 -6.0742 -0.0663 -0.0663 -0.0579 -0.0579 0.2802 0.2802 0.2908 0.2908 0.3060 0.3060 3.4488 3.4488 6.1018 6.1018 6.9732 6.9732 7.1704 7.1704 7.5353 7.5353 8.0158 8.0158 8.8528 8.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2440-0.4540 ( 4498 PWs) bands (ev): -21.6182 -21.6182 -21.5825 -21.5825 -8.2771 -8.2771 -8.1524 -8.1524 -6.3904 -6.3904 -6.1925 -6.1925 -6.1113 -6.1113 -5.9959 -5.9959 -0.0699 -0.0699 -0.0617 -0.0617 0.2799 0.2799 0.2893 0.2893 0.2954 0.2954 2.8872 2.8872 5.9595 5.9595 6.5163 6.5163 7.6645 7.6645 7.8516 7.8516 8.3465 8.3465 8.8653 8.8653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2440-0.1135 ( 4486 PWs) bands (ev): -21.6348 -21.6348 -21.5916 -21.5916 -8.2582 -8.2582 -8.0927 -8.0927 -6.3719 -6.3719 -6.0830 -6.0830 -6.0270 -6.0270 -5.9837 -5.9837 -0.0721 -0.0721 -0.0633 -0.0633 0.2756 0.2756 0.2873 0.2873 0.2978 0.2978 2.4650 2.4650 5.7278 5.7278 6.4908 6.4908 7.4619 7.4619 7.8720 7.8720 8.3444 8.3444 9.1529 9.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4881 0.4540 ( 4495 PWs) bands (ev): -21.6079 -21.6079 -21.5811 -21.5811 -8.2814 -8.2814 -8.1943 -8.1943 -6.4117 -6.4117 -6.2778 -6.2778 -6.0926 -6.0926 -5.9911 -5.9911 -0.0717 -0.0717 -0.0602 -0.0602 0.2779 0.2779 0.2862 0.2862 0.3017 0.3017 3.1519 3.1519 5.7042 5.7042 6.7292 6.7292 7.5594 7.5594 7.9448 7.9448 8.3218 8.3219 8.6521 8.6521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4881 0.7945 ( 4486 PWs) bands (ev): -21.5910 -21.5910 -21.5740 -21.5740 -8.2968 -8.2968 -8.2526 -8.2526 -6.4264 -6.4264 -6.3628 -6.3628 -6.1241 -6.1241 -6.0444 -6.0444 -0.0702 -0.0702 -0.0579 -0.0579 0.2799 0.2799 0.2838 0.2838 0.3091 0.3091 3.5097 3.5097 5.7606 5.7606 6.9277 6.9277 7.3993 7.3993 7.5841 7.5841 8.2237 8.2237 8.5240 8.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4033 0.4033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4881 1.1350 ( 4475 PWs) bands (ev): -21.5795 -21.5795 -21.5667 -21.5667 -8.3069 -8.3069 -8.2770 -8.2770 -6.4088 -6.4088 -6.3625 -6.3625 -6.2226 -6.2226 -6.1292 -6.1292 -0.0644 -0.0644 -0.0563 -0.0563 0.2785 0.2785 0.2942 0.2942 0.3104 0.3104 3.6121 3.6121 6.2448 6.2448 6.6456 6.6456 6.7973 6.7973 7.4042 7.4042 8.2448 8.2448 8.9821 8.9821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4881 1.4755 ( 4468 PWs) bands (ev): -21.5780 -21.5780 -21.5653 -21.5653 -8.3091 -8.3091 -8.2783 -8.2783 -6.4025 -6.4025 -6.3479 -6.3479 -6.2545 -6.2545 -6.1470 -6.1470 -0.0630 -0.0630 -0.0560 -0.0560 0.2783 0.2783 0.2972 0.2972 0.3098 0.3098 3.6161 3.6161 6.3274 6.3274 6.6174 6.6174 6.6689 6.6689 7.4206 7.4206 8.2518 8.2518 9.0451 9.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4881-0.9080 ( 4483 PWs) bands (ev): -21.5861 -21.5861 -21.5714 -21.5714 -8.3004 -8.3004 -8.2654 -8.2654 -6.4220 -6.4220 -6.3731 -6.3731 -6.1522 -6.1522 -6.0740 -6.0740 -0.0684 -0.0684 -0.0572 -0.0572 0.2794 0.2794 0.2867 0.2867 0.3102 0.3102 3.5684 3.5684 5.9152 5.9152 6.8348 6.8348 7.2167 7.2167 7.4848 7.4848 8.1844 8.1844 8.6509 8.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4881-0.5675 ( 4493 PWs) bands (ev): -21.6024 -21.6024 -21.5789 -21.5789 -8.2873 -8.2873 -8.2154 -8.2154 -6.4223 -6.4223 -6.3132 -6.3132 -6.0940 -6.0940 -5.9997 -5.9997 -0.0719 -0.0719 -0.0594 -0.0594 0.2782 0.2782 0.2844 0.2844 0.3047 0.3047 3.2922 3.2922 5.6536 5.6536 6.8391 6.8391 7.5383 7.5383 7.8637 7.8637 8.3643 8.3643 8.5490 8.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4881-0.2270 ( 4494 PWs) bands (ev): -21.6165 -21.6165 -21.5843 -21.5843 -8.2706 -8.2706 -8.1581 -8.1581 -6.3781 -6.3781 -6.2026 -6.2026 -6.1052 -6.1052 -6.0066 -6.0066 -0.0701 -0.0701 -0.0618 -0.0618 0.2798 0.2798 0.2890 0.2890 0.2955 0.2955 2.9054 2.9054 5.8453 5.8453 6.6841 6.6841 7.5840 7.5840 7.8936 7.8936 8.2335 8.2335 8.8305 8.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4881 0.1135 ( 4489 PWs) bands (ev): -21.6188 -21.6188 -21.5852 -21.5852 -8.2673 -8.2673 -8.1474 -8.1474 -6.3629 -6.3629 -6.1785 -6.1785 -6.1037 -6.1037 -6.0263 -6.0263 -0.0693 -0.0693 -0.0624 -0.0624 0.2816 0.2816 0.2888 0.2888 0.2939 0.2939 2.8330 2.8330 5.8656 5.8656 6.7852 6.7852 7.5818 7.5818 7.8220 7.8221 8.1309 8.1310 8.9531 8.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7321-0.6810 ( 4500 PWs) bands (ev): -21.5939 -21.5939 -21.5791 -21.5791 -8.2869 -8.2869 -8.2503 -8.2503 -6.4294 -6.4294 -6.3713 -6.3713 -6.0679 -6.0679 -6.0128 -6.0128 -0.0732 -0.0732 -0.0587 -0.0587 0.2770 0.2770 0.2822 0.2822 0.3091 0.3091 3.4732 3.4732 5.6080 5.6080 6.7891 6.7891 7.7103 7.7103 7.8523 7.8523 8.2194 8.2194 8.3604 8.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7321-0.3405 ( 4488 PWs) bands (ev): -21.5960 -21.5960 -21.5773 -21.5773 -8.2869 -8.2869 -8.2313 -8.2313 -6.4038 -6.4038 -6.3258 -6.3258 -6.1285 -6.1285 -6.0465 -6.0465 -0.0698 -0.0698 -0.0588 -0.0588 0.2811 0.2811 0.2846 0.2846 0.3049 0.3049 3.3483 3.3483 5.9185 5.9185 6.8617 6.8617 7.3257 7.3257 7.6876 7.6876 8.2680 8.2680 8.5823 8.5823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7321 0.0000 ( 4489 PWs) bands (ev): -21.5978 -21.5978 -21.5759 -21.5759 -8.2845 -8.2845 -8.2145 -8.2145 -6.3478 -6.3478 -6.2774 -6.2774 -6.2013 -6.2013 -6.1016 -6.1016 -0.0659 -0.0659 -0.0596 -0.0596 0.2834 0.2834 0.2948 0.2948 0.2950 0.2950 3.2385 3.2385 6.1809 6.1809 7.1458 7.1458 7.2009 7.2009 7.4652 7.4652 7.9733 7.9733 8.9768 8.9769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1783 0.2270 ( 4477 PWs) bands (ev): -21.6312 -21.6312 -21.5896 -21.5896 -8.2622 -8.2622 -8.1058 -8.1058 -6.3767 -6.3767 -6.1075 -6.1075 -6.0536 -6.0536 -5.9775 -5.9775 -0.0715 -0.0715 -0.0631 -0.0631 0.2764 0.2764 0.2886 0.2886 0.2964 0.2964 2.5591 2.5591 5.8213 5.8213 6.4190 6.4190 7.5275 7.5275 7.8977 7.8977 8.3373 8.3373 9.0902 9.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1783 0.5675 ( 4492 PWs) bands (ev): -21.6097 -21.6097 -21.5778 -21.5778 -8.2870 -8.2870 -8.1816 -8.1816 -6.3967 -6.3967 -6.2408 -6.2408 -6.1445 -6.1445 -6.0177 -6.0177 -0.0690 -0.0690 -0.0605 -0.0605 0.2825 0.2825 0.2869 0.2869 0.2984 0.2984 3.0852 3.0852 5.9669 5.9669 6.7369 6.7369 7.6166 7.6166 7.7544 7.7544 8.3214 8.3214 8.7784 8.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1783 0.9080 ( 4483 PWs) bands (ev): -21.5831 -21.5831 -21.5631 -21.5631 -8.3184 -8.3184 -8.2661 -8.2661 -6.4145 -6.4145 -6.3605 -6.3605 -6.2427 -6.2427 -6.1032 -6.1032 -0.0646 -0.0646 -0.0566 -0.0566 0.2780 0.2780 0.2942 0.2942 0.3102 0.3102 3.5896 3.5896 6.2126 6.2126 6.7999 6.7999 6.8985 6.8985 7.5045 7.5045 7.9708 7.9708 8.9038 8.9038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8522 0.8522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1783 1.2485 ( 4460 PWs) bands (ev): -21.5671 -21.5671 -21.5540 -21.5540 -8.3374 -8.3374 -8.3115 -8.3115 -6.4462 -6.4462 -6.4031 -6.4031 -6.2913 -6.2913 -6.1625 -6.1625 -0.0605 -0.0605 -0.0534 -0.0534 0.2747 0.2747 0.3005 0.3005 0.3204 0.3204 3.8305 3.8305 6.2133 6.2133 6.2971 6.2971 6.4134 6.4134 7.5535 7.5535 8.3278 8.3278 8.5749 8.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1783-1.1350 ( 4460 PWs) bands (ev): -21.5705 -21.5705 -21.5560 -21.5560 -8.3333 -8.3333 -8.3022 -8.3022 -6.4372 -6.4372 -6.3960 -6.3960 -6.2823 -6.2823 -6.1495 -6.1495 -0.0614 -0.0614 -0.0543 -0.0543 0.2753 0.2753 0.2993 0.2993 0.3180 0.3180 3.7803 3.7803 6.2820 6.2820 6.4171 6.4171 6.4684 6.4684 7.5374 7.5374 8.1629 8.1629 8.6765 8.6765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1783-0.7945 ( 4482 PWs) bands (ev): -21.5915 -21.5915 -21.5678 -21.5678 -8.3085 -8.3085 -8.2405 -8.2405 -6.4075 -6.4075 -6.3278 -6.3278 -6.2130 -6.2130 -6.0742 -6.0742 -0.0663 -0.0663 -0.0579 -0.0579 0.2802 0.2802 0.2908 0.2908 0.3060 0.3060 3.4488 3.4488 6.1018 6.1018 6.9732 6.9732 7.1704 7.1704 7.5353 7.5353 8.0158 8.0158 8.8528 8.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1783-0.4540 ( 4498 PWs) bands (ev): -21.6182 -21.6182 -21.5825 -21.5825 -8.2771 -8.2771 -8.1524 -8.1524 -6.3904 -6.3904 -6.1925 -6.1925 -6.1113 -6.1113 -5.9959 -5.9959 -0.0699 -0.0699 -0.0617 -0.0617 0.2799 0.2799 0.2893 0.2893 0.2954 0.2954 2.8872 2.8872 5.9595 5.9595 6.5163 6.5163 7.6645 7.6645 7.8516 7.8516 8.3465 8.3465 8.8653 8.8653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1783-0.1135 ( 4486 PWs) bands (ev): -21.6348 -21.6348 -21.5916 -21.5916 -8.2582 -8.2582 -8.0927 -8.0927 -6.3719 -6.3719 -6.0830 -6.0830 -6.0270 -6.0270 -5.9837 -5.9837 -0.0721 -0.0721 -0.0633 -0.0633 0.2756 0.2756 0.2873 0.2873 0.2978 0.2978 2.4650 2.4650 5.7278 5.7278 6.4908 6.4908 7.4619 7.4619 7.8720 7.8720 8.3444 8.3444 9.1529 9.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0658 0.4540 ( 4490 PWs) bands (ev): -21.6196 -21.6196 -21.5855 -21.5855 -8.2662 -8.2662 -8.1436 -8.1436 -6.3568 -6.3568 -6.1721 -6.1721 -6.0962 -6.0962 -6.0392 -6.0392 -0.0686 -0.0686 -0.0629 -0.0629 0.2826 0.2826 0.2885 0.2885 0.2930 0.2930 2.8080 2.8080 5.8674 5.8674 6.8513 6.8513 7.5610 7.5610 7.7986 7.7986 8.0781 8.0781 9.0341 9.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0658 0.7945 ( 4484 PWs) bands (ev): -21.5903 -21.5903 -21.5671 -21.5671 -8.3070 -8.3070 -8.2390 -8.2390 -6.3733 -6.3733 -6.3109 -6.3109 -6.2604 -6.2604 -6.1055 -6.1055 -0.0641 -0.0641 -0.0583 -0.0583 0.2804 0.2804 0.2966 0.2966 0.3019 0.3019 3.4124 3.4124 6.4161 6.4161 6.9621 6.9621 6.9984 6.9984 7.3350 7.3350 8.0074 8.0074 9.0407 9.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0512 0.0512 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0658 1.1350 ( 4458 PWs) bands (ev): -21.5675 -21.5675 -21.5518 -21.5518 -8.3438 -8.3438 -8.3098 -8.3098 -6.4477 -6.4477 -6.4054 -6.4054 -6.3077 -6.3077 -6.1545 -6.1545 -0.0604 -0.0604 -0.0534 -0.0534 0.2742 0.2742 0.3009 0.3009 0.3211 0.3211 3.8168 3.8168 6.1834 6.1834 6.3533 6.3533 6.5182 6.5182 7.7466 7.7466 7.9371 7.9371 8.4956 8.4956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0658 1.4755 ( 4457 PWs) bands (ev): -21.5639 -21.5639 -21.5491 -21.5491 -8.3504 -8.3504 -8.3206 -8.3206 -6.4623 -6.4623 -6.4229 -6.4229 -6.3089 -6.3089 -6.1616 -6.1616 -0.0599 -0.0599 -0.0524 -0.0524 0.2733 0.2733 0.3016 0.3016 0.3246 0.3246 3.8782 3.8782 6.0865 6.0865 6.2410 6.2410 6.4462 6.4462 7.8946 7.8946 8.0083 8.0083 8.3750 8.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0658-0.9080 ( 4482 PWs) bands (ev): -21.5811 -21.5811 -21.5611 -21.5611 -8.3210 -8.3210 -8.2679 -8.2679 -6.3970 -6.3970 -6.3446 -6.3446 -6.2922 -6.2922 -6.1258 -6.1258 -0.0626 -0.0626 -0.0566 -0.0566 0.2777 0.2777 0.2984 0.2984 0.3091 0.3091 3.5800 3.5800 6.4549 6.4549 6.7329 6.7329 6.7975 6.7975 7.3064 7.3065 8.0016 8.0016 9.0154 9.0154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0658-0.5675 ( 4500 PWs) bands (ev): -21.6102 -21.6102 -21.5797 -21.5797 -8.2786 -8.2786 -8.1746 -8.1746 -6.3582 -6.3582 -6.2223 -6.2223 -6.1535 -6.1535 -6.0602 -6.0602 -0.0671 -0.0671 -0.0617 -0.0617 0.2864 0.2864 0.2885 0.2885 0.2930 0.2930 3.0134 3.0134 6.0741 6.0741 6.9683 6.9683 7.4231 7.4231 7.8522 7.8522 7.8936 7.8936 9.0252 9.0258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0331 0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0658-0.2270 ( 4488 PWs) bands (ev): -21.6340 -21.6340 -21.5943 -21.5943 -8.2485 -8.2485 -8.0955 -8.0955 -6.3542 -6.3542 -6.0840 -6.0840 -6.0180 -6.0180 -5.9965 -5.9965 -0.0723 -0.0723 -0.0635 -0.0635 0.2753 0.2753 0.2867 0.2867 0.2982 0.2982 2.4738 2.4738 5.4800 5.4800 6.7417 6.7417 7.3833 7.3833 7.9428 7.9428 8.2649 8.2649 8.9749 8.9749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0658 0.1135 ( 4488 PWs) bands (ev): -21.6379 -21.6379 -21.5967 -21.5967 -8.2439 -8.2439 -8.0822 -8.0822 -6.3531 -6.3531 -6.0536 -6.0536 -6.0139 -6.0139 -5.9709 -5.9709 -0.0735 -0.0735 -0.0634 -0.0634 0.2736 0.2736 0.2860 0.2860 0.3000 0.3000 2.3783 2.3783 5.3605 5.3605 6.7332 6.7332 7.3051 7.3051 7.9622 7.9622 8.3520 8.3520 9.0193 9.0193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3098 0.6810 ( 4488 PWs) bands (ev): -21.5969 -21.5969 -21.5765 -21.5765 -8.2859 -8.2859 -8.2227 -8.2227 -6.3827 -6.3827 -6.3006 -6.3006 -6.1630 -6.1630 -6.0700 -6.0700 -0.0678 -0.0678 -0.0593 -0.0593 0.2827 0.2827 0.2872 0.2872 0.3020 0.3020 3.2919 3.2919 6.0643 6.0643 6.9362 6.9362 7.2446 7.2446 7.5922 7.5922 8.1874 8.1874 8.7737 8.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2657 0.2657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3098 1.0215 ( 4469 PWs) bands (ev): -21.5750 -21.5750 -21.5601 -21.5601 -8.3235 -8.3235 -8.2901 -8.2901 -6.4252 -6.4252 -6.3823 -6.3823 -6.2591 -6.2591 -6.1372 -6.1372 -0.0627 -0.0627 -0.0553 -0.0553 0.2766 0.2766 0.2972 0.2972 0.3145 0.3145 3.7116 3.7116 6.2202 6.2202 6.5604 6.5604 6.6756 6.6756 7.3994 7.3994 8.2539 8.2539 9.0909 9.0909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3098 1.3620 ( 4467 PWs) bands (ev): -21.5670 -21.5670 -21.5523 -21.5523 -8.3421 -8.3421 -8.3114 -8.3114 -6.4498 -6.4498 -6.4030 -6.4030 -6.3043 -6.3043 -6.1586 -6.1586 -0.0604 -0.0604 -0.0532 -0.0532 0.2743 0.2743 0.3010 0.3010 0.3212 0.3212 3.8288 3.8288 6.1501 6.1501 6.3926 6.3926 6.4030 6.4030 7.7370 7.7370 8.1626 8.1626 8.5217 8.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3098-0.3405 ( 4492 PWs) bands (ev): -21.6208 -21.6208 -21.5914 -21.5914 -8.2502 -8.2502 -8.1428 -8.1428 -6.3477 -6.3477 -6.1731 -6.1731 -6.0750 -6.0750 -6.0040 -6.0040 -0.0708 -0.0708 -0.0631 -0.0631 0.2777 0.2777 0.2894 0.2894 0.2946 0.2946 2.7699 2.7699 5.5615 5.5615 6.8535 6.8535 7.4692 7.4692 7.9457 7.9457 8.2448 8.2448 8.7622 8.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3098-0.0000 ( 4484 PWs) bands (ev): -21.6309 -21.6309 -21.5974 -21.5974 -8.2354 -8.2354 -8.1070 -8.1070 -6.3287 -6.3287 -6.0981 -6.0981 -6.0420 -6.0420 -5.9896 -5.9896 -0.0724 -0.0724 -0.0636 -0.0636 0.2753 0.2753 0.2864 0.2864 0.2982 0.2982 2.5331 2.5331 5.2692 5.2692 6.9255 6.9255 7.3276 7.3276 8.0479 8.0479 8.2307 8.2307 8.8016 8.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4430 0.4430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9104-0.4540 ( 4483 PWs) bands (ev): -21.5861 -21.5861 -21.5714 -21.5714 -8.3004 -8.3004 -8.2654 -8.2654 -6.4219 -6.4219 -6.3732 -6.3732 -6.1523 -6.1523 -6.0740 -6.0740 -0.0684 -0.0684 -0.0572 -0.0572 0.2794 0.2794 0.2868 0.2868 0.3102 0.3102 3.5684 3.5684 5.9152 5.9152 6.8348 6.8348 7.2166 7.2166 7.4848 7.4848 8.1844 8.1844 8.6509 8.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.9104-0.1135 ( 4481 PWs) bands (ev): -21.5814 -21.5814 -21.5618 -21.5618 -8.3197 -8.3197 -8.2682 -8.2682 -6.4017 -6.4017 -6.3523 -6.3523 -6.2744 -6.2744 -6.1214 -6.1214 -0.0634 -0.0634 -0.0563 -0.0563 0.2777 0.2777 0.2973 0.2973 0.3096 0.3096 3.5853 3.5853 6.3879 6.3879 6.7310 6.7310 6.8080 6.8080 7.3631 7.3631 8.0305 8.0305 9.0570 9.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9104 0.2270 ( 4483 PWs) bands (ev): -21.5823 -21.5823 -21.5640 -21.5640 -8.3158 -8.3158 -8.2685 -8.2685 -6.4121 -6.4121 -6.3626 -6.3626 -6.2372 -6.2372 -6.1096 -6.1096 -0.0647 -0.0647 -0.0564 -0.0564 0.2781 0.2781 0.2943 0.2943 0.3103 0.3103 3.5956 3.5956 6.2116 6.2116 6.7803 6.7803 6.8723 6.8723 7.4145 7.4145 8.1201 8.1201 8.9785 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9754 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9104 0.5675 ( 4487 PWs) bands (ev): -21.5891 -21.5891 -21.5759 -21.5759 -8.2905 -8.2905 -8.2587 -8.2587 -6.4179 -6.4179 -6.3694 -6.3694 -6.1160 -6.1160 -6.0552 -6.0552 -0.0702 -0.0702 -0.0580 -0.0580 0.2799 0.2799 0.2837 0.2837 0.3091 0.3091 3.5019 3.5019 5.8713 5.8713 6.7827 6.7827 7.3712 7.3712 7.6304 7.6304 8.1693 8.1693 8.5151 8.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9104-1.8160 ( 4495 PWs) bands (ev): -21.6023 -21.6023 -21.5867 -21.5867 -8.2630 -8.2630 -8.2114 -8.2114 -6.3801 -6.3801 -6.3021 -6.3021 -6.0775 -6.0775 -6.0177 -6.0177 -0.0720 -0.0720 -0.0607 -0.0607 0.2776 0.2776 0.2856 0.2856 0.3014 0.3014 3.1549 3.1549 5.8624 5.8624 6.6492 6.6492 7.4776 7.4776 7.9477 7.9477 8.1656 8.1656 8.6530 8.6530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9104-1.4755 ( 4495 PWs) bands (ev): -21.6123 -21.6123 -21.5918 -21.5918 -8.2436 -8.2436 -8.1690 -8.1690 -6.3142 -6.3142 -6.2057 -6.2057 -6.1072 -6.1072 -6.0518 -6.0518 -0.0694 -0.0694 -0.0627 -0.0627 0.2815 0.2815 0.2883 0.2883 0.2937 0.2937 2.9005 2.9005 5.5955 5.5955 7.1892 7.1892 7.4233 7.4233 7.8492 7.8492 8.0443 8.0443 8.7964 8.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.9104-1.1350 ( 4501 PWs) bands (ev): -21.6101 -21.6101 -21.5907 -21.5907 -8.2481 -8.2481 -8.1787 -8.1787 -6.3349 -6.3349 -6.2316 -6.2316 -6.0992 -6.0992 -6.0335 -6.0335 -0.0703 -0.0703 -0.0622 -0.0622 0.2796 0.2796 0.2885 0.2885 0.2953 0.2953 2.9561 2.9561 5.6673 5.6673 6.9982 6.9982 7.3998 7.3998 7.8969 7.8969 8.1557 8.1557 8.7464 8.7464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9104-0.7945 ( 4491 PWs) bands (ev): -21.5975 -21.5975 -21.5838 -21.5838 -8.2718 -8.2718 -8.2300 -8.2300 -6.3971 -6.3971 -6.3331 -6.3331 -6.0777 -6.0777 -6.0243 -6.0243 -0.0721 -0.0721 -0.0598 -0.0598 0.2780 0.2780 0.2840 0.2840 0.3045 0.3045 3.2789 3.2789 5.9003 5.9003 6.6203 6.6203 7.5048 7.5048 7.8777 7.8777 8.1871 8.1871 8.5708 8.5708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6663-0.2270 ( 4500 PWs) bands (ev): -21.6006 -21.6006 -21.5728 -21.5728 -8.2978 -8.2978 -8.2118 -8.2118 -6.4020 -6.4020 -6.2871 -6.2871 -6.1794 -6.1794 -6.0446 -6.0446 -0.0681 -0.0681 -0.0590 -0.0590 0.2823 0.2823 0.2875 0.2875 0.3021 0.3021 3.2780 3.2780 6.0105 6.0105 6.9363 6.9363 7.4354 7.4354 7.6322 7.6322 8.1699 8.1699 8.7668 8.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2642 0.2642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6663 0.1135 ( 4491 PWs) bands (ev): -21.6015 -21.6015 -21.5721 -21.5721 -8.2976 -8.2976 -8.2051 -8.2051 -6.3816 -6.3816 -6.2672 -6.2672 -6.2102 -6.2102 -6.0623 -6.0623 -0.0667 -0.0667 -0.0594 -0.0594 0.2829 0.2829 0.2911 0.2911 0.2986 0.2986 3.2254 3.2254 6.2504 6.2504 6.8754 6.8754 7.3444 7.3444 7.7143 7.7143 7.9792 7.9792 8.9230 8.9231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9692 0.9692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6663 0.4540 ( 4483 PWs) bands (ev): -21.5976 -21.5976 -21.5755 -21.5755 -8.2958 -8.2958 -8.2324 -8.2324 -6.4326 -6.4326 -6.3375 -6.3375 -6.1096 -6.1096 -6.0116 -6.0116 -0.0714 -0.0714 -0.0585 -0.0585 0.2793 0.2793 0.2833 0.2833 0.3073 0.3073 3.4225 3.4225 5.6080 5.6080 7.0041 7.0041 7.5035 7.5035 7.6897 7.6897 8.4118 8.4118 8.5062 8.5062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6663 0.7945 ( 4488 PWs) bands (ev): -21.5922 -21.5922 -21.5808 -21.5808 -8.2803 -8.2803 -8.2541 -8.2541 -6.4180 -6.4180 -6.3723 -6.3723 -6.0705 -6.0705 -6.0245 -6.0245 -0.0728 -0.0728 -0.0588 -0.0588 0.2776 0.2776 0.2823 0.2823 0.3086 0.3086 3.4425 3.4425 5.7749 5.7749 6.6771 6.6771 7.5966 7.5966 7.8627 7.8627 8.1725 8.1725 8.4143 8.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6663-1.5890 ( 4482 PWs) bands (ev): -21.5905 -21.5905 -21.5830 -21.5830 -8.2662 -8.2662 -8.2416 -8.2416 -6.3601 -6.3601 -6.3113 -6.3113 -6.1480 -6.1480 -6.1002 -6.1002 -0.0679 -0.0679 -0.0591 -0.0591 0.2826 0.2826 0.2872 0.2872 0.3020 0.3020 3.3055 3.3055 6.1807 6.1807 6.7226 6.7226 7.1963 7.1963 7.7230 7.7230 7.9993 7.9993 8.9084 8.9085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6663-1.2485 ( 4490 PWs) bands (ev): -21.5908 -21.5908 -21.5829 -21.5829 -8.2641 -8.2641 -8.2364 -8.2364 -6.3388 -6.3388 -6.2807 -6.2807 -6.1833 -6.1833 -6.1258 -6.1258 -0.0664 -0.0664 -0.0593 -0.0593 0.2834 0.2834 0.2909 0.2909 0.2986 0.2986 3.2801 3.2801 6.1223 6.1223 6.9326 6.9326 7.1214 7.1214 7.7271 7.7271 7.9902 7.9902 8.8087 8.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3200 0.3200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6663-0.9080 ( 4492 PWs) bands (ev): -21.5910 -21.5910 -21.5821 -21.5821 -8.2739 -8.2739 -8.2533 -8.2533 -6.4013 -6.4013 -6.3626 -6.3626 -6.0848 -6.0848 -6.0459 -6.0459 -0.0716 -0.0716 -0.0589 -0.0589 0.2791 0.2791 0.2829 0.2829 0.3071 0.3071 3.3945 3.3945 6.0016 6.0016 6.5684 6.5684 7.4551 7.4551 7.8077 7.8077 8.1012 8.1012 8.5422 8.5422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6663-0.5675 ( 4487 PWs) bands (ev): -21.5958 -21.5958 -21.5772 -21.5772 -8.2924 -8.2924 -8.2425 -8.2425 -6.4357 -6.4357 -6.3574 -6.3574 -6.0845 -6.0845 -6.0061 -6.0061 -0.0726 -0.0726 -0.0585 -0.0585 0.2777 0.2777 0.2825 0.2825 0.3087 0.3087 3.4679 3.4679 5.5496 5.5496 6.9037 6.9037 7.6608 7.6608 7.7554 7.7554 8.2978 8.2978 8.4301 8.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7979 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4223-0.0000 ( 4492 PWs) bands (ev): -21.6221 -21.6221 -21.5830 -21.5830 -8.2754 -8.2754 -8.1354 -8.1354 -6.3756 -6.3756 -6.1579 -6.1579 -6.1077 -6.1077 -6.0192 -6.0192 -0.0689 -0.0689 -0.0625 -0.0625 0.2827 0.2827 0.2882 0.2882 0.2936 0.2936 2.7730 2.7730 6.2852 6.2852 6.3444 6.3444 7.6196 7.6196 7.7545 7.7545 8.3326 8.3326 9.1098 9.1098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4223 0.3405 ( 4492 PWs) bands (ev): -21.6150 -21.6150 -21.5806 -21.5806 -8.2835 -8.2835 -8.1673 -8.1673 -6.4104 -6.4104 -6.2273 -6.2273 -6.1062 -6.1062 -5.9802 -5.9802 -0.0709 -0.0709 -0.0608 -0.0608 0.2786 0.2786 0.2882 0.2882 0.2986 0.2986 3.0027 3.0027 5.8126 5.8126 6.5649 6.5649 7.6728 7.6728 7.9022 7.9022 8.4197 8.4198 8.7548 8.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4223 0.6810 ( 4481 PWs) bands (ev): -21.5980 -21.5980 -21.5751 -21.5751 -8.2970 -8.2970 -8.2313 -8.2313 -6.4346 -6.4346 -6.3357 -6.3357 -6.1115 -6.1115 -6.0093 -6.0093 -0.0714 -0.0714 -0.0585 -0.0585 0.2794 0.2794 0.2833 0.2833 0.3073 0.3073 3.4247 3.4247 5.5872 5.5872 7.0320 7.0320 7.5128 7.5128 7.6669 7.6669 8.4169 8.4169 8.5827 8.5827 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4223 1.0215 ( 4487 PWs) bands (ev): -21.5813 -21.5813 -21.5699 -21.5699 -8.3003 -8.3003 -8.2766 -8.2766 -6.4151 -6.4151 -6.3711 -6.3711 -6.1844 -6.1844 -6.1080 -6.1080 -0.0663 -0.0663 -0.0567 -0.0567 0.2789 0.2789 0.2904 0.2904 0.3107 0.3107 3.6006 3.6006 6.1157 6.1157 6.7454 6.7454 6.9153 6.9153 7.4275 7.4275 8.1997 8.1997 8.8602 8.8606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6271 0.6271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4223-1.3620 ( 4460 PWs) bands (ev): -21.5744 -21.5744 -21.5678 -21.5678 -8.2982 -8.2982 -8.2899 -8.2899 -6.4024 -6.4024 -6.3326 -6.3326 -6.2559 -6.2559 -6.1719 -6.1719 -0.0623 -0.0623 -0.0558 -0.0558 0.2786 0.2786 0.2983 0.2983 0.3096 0.3096 3.6355 3.6355 6.3850 6.3850 6.4714 6.4714 6.5485 6.5485 7.4961 7.4961 8.3535 8.3535 8.9609 8.9609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3565 0.4540 ( 4495 PWs) bands (ev): -21.6079 -21.6079 -21.5811 -21.5811 -8.2814 -8.2814 -8.1943 -8.1943 -6.4117 -6.4117 -6.2778 -6.2778 -6.0926 -6.0926 -5.9911 -5.9911 -0.0717 -0.0717 -0.0602 -0.0602 0.2779 0.2779 0.2862 0.2862 0.3017 0.3017 3.1519 3.1519 5.7042 5.7042 6.7292 6.7292 7.5594 7.5594 7.9448 7.9448 8.3218 8.3219 8.6521 8.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3565 0.7945 ( 4486 PWs) bands (ev): -21.5910 -21.5910 -21.5740 -21.5740 -8.2968 -8.2968 -8.2526 -8.2526 -6.4264 -6.4264 -6.3628 -6.3628 -6.1241 -6.1241 -6.0444 -6.0444 -0.0702 -0.0702 -0.0579 -0.0579 0.2799 0.2799 0.2838 0.2838 0.3091 0.3091 3.5097 3.5097 5.7606 5.7606 6.9277 6.9277 7.3993 7.3993 7.5841 7.5841 8.2237 8.2237 8.5240 8.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4033 0.4033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3565 1.1350 ( 4475 PWs) bands (ev): -21.5795 -21.5795 -21.5667 -21.5667 -8.3069 -8.3069 -8.2770 -8.2770 -6.4088 -6.4088 -6.3625 -6.3625 -6.2226 -6.2226 -6.1292 -6.1292 -0.0644 -0.0644 -0.0563 -0.0563 0.2785 0.2785 0.2942 0.2942 0.3104 0.3104 3.6121 3.6121 6.2448 6.2448 6.6456 6.6456 6.7973 6.7973 7.4042 7.4042 8.2448 8.2448 8.9821 8.9823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3565 1.4755 ( 4468 PWs) bands (ev): -21.5780 -21.5780 -21.5653 -21.5653 -8.3091 -8.3091 -8.2783 -8.2783 -6.4025 -6.4025 -6.3479 -6.3479 -6.2545 -6.2545 -6.1470 -6.1470 -0.0630 -0.0630 -0.0560 -0.0560 0.2783 0.2783 0.2972 0.2972 0.3098 0.3098 3.6161 3.6161 6.3274 6.3274 6.6174 6.6174 6.6689 6.6689 7.4206 7.4206 8.2518 8.2518 9.0451 9.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3565-0.9080 ( 4483 PWs) bands (ev): -21.5861 -21.5861 -21.5714 -21.5714 -8.3004 -8.3004 -8.2654 -8.2654 -6.4220 -6.4220 -6.3731 -6.3731 -6.1522 -6.1522 -6.0740 -6.0740 -0.0684 -0.0684 -0.0572 -0.0572 0.2794 0.2794 0.2867 0.2867 0.3102 0.3102 3.5684 3.5684 5.9152 5.9152 6.8348 6.8348 7.2167 7.2167 7.4848 7.4848 8.1844 8.1844 8.6509 8.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3565-0.5675 ( 4493 PWs) bands (ev): -21.6024 -21.6024 -21.5789 -21.5789 -8.2873 -8.2873 -8.2154 -8.2154 -6.4223 -6.4223 -6.3132 -6.3132 -6.0940 -6.0940 -5.9997 -5.9997 -0.0719 -0.0719 -0.0594 -0.0594 0.2782 0.2782 0.2844 0.2844 0.3047 0.3047 3.2922 3.2922 5.6536 5.6536 6.8391 6.8391 7.5383 7.5383 7.8637 7.8637 8.3643 8.3643 8.5490 8.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3565-0.2270 ( 4494 PWs) bands (ev): -21.6165 -21.6165 -21.5843 -21.5843 -8.2706 -8.2706 -8.1581 -8.1581 -6.3781 -6.3781 -6.2026 -6.2026 -6.1052 -6.1052 -6.0066 -6.0066 -0.0701 -0.0701 -0.0618 -0.0618 0.2798 0.2798 0.2890 0.2890 0.2955 0.2955 2.9054 2.9054 5.8453 5.8453 6.6841 6.6841 7.5840 7.5840 7.8936 7.8936 8.2335 8.2335 8.8305 8.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3565 0.1135 ( 4489 PWs) bands (ev): -21.6188 -21.6188 -21.5852 -21.5852 -8.2673 -8.2673 -8.1474 -8.1474 -6.3629 -6.3629 -6.1785 -6.1785 -6.1037 -6.1037 -6.0263 -6.0263 -0.0693 -0.0693 -0.0624 -0.0624 0.2816 0.2816 0.2888 0.2888 0.2939 0.2939 2.8330 2.8330 5.8656 5.8656 6.7852 6.7852 7.5818 7.5818 7.8221 7.8221 8.1309 8.1310 8.9530 8.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1125 0.6810 ( 4488 PWs) bands (ev): -21.5969 -21.5969 -21.5765 -21.5765 -8.2859 -8.2859 -8.2227 -8.2227 -6.3827 -6.3827 -6.3006 -6.3006 -6.1630 -6.1630 -6.0700 -6.0700 -0.0678 -0.0678 -0.0593 -0.0593 0.2827 0.2827 0.2872 0.2872 0.3020 0.3020 3.2919 3.2919 6.0643 6.0643 6.9362 6.9362 7.2446 7.2446 7.5922 7.5922 8.1874 8.1874 8.7738 8.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2657 0.2657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1125 1.0215 ( 4469 PWs) bands (ev): -21.5750 -21.5750 -21.5601 -21.5601 -8.3235 -8.3235 -8.2901 -8.2901 -6.4252 -6.4252 -6.3823 -6.3823 -6.2591 -6.2591 -6.1372 -6.1372 -0.0627 -0.0627 -0.0553 -0.0553 0.2766 0.2766 0.2972 0.2972 0.3145 0.3145 3.7116 3.7116 6.2202 6.2202 6.5604 6.5604 6.6756 6.6756 7.3994 7.3994 8.2539 8.2539 9.0909 9.0909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1125 1.3620 ( 4467 PWs) bands (ev): -21.5670 -21.5670 -21.5523 -21.5523 -8.3421 -8.3421 -8.3114 -8.3114 -6.4498 -6.4498 -6.4030 -6.4030 -6.3043 -6.3043 -6.1586 -6.1586 -0.0604 -0.0604 -0.0532 -0.0532 0.2743 0.2743 0.3010 0.3010 0.3212 0.3212 3.8288 3.8288 6.1501 6.1501 6.3926 6.3926 6.4030 6.4030 7.7370 7.7370 8.1626 8.1626 8.5217 8.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1125-0.3405 ( 4492 PWs) bands (ev): -21.6208 -21.6208 -21.5914 -21.5914 -8.2502 -8.2502 -8.1428 -8.1428 -6.3477 -6.3477 -6.1731 -6.1731 -6.0750 -6.0750 -6.0040 -6.0040 -0.0708 -0.0708 -0.0631 -0.0631 0.2777 0.2777 0.2894 0.2894 0.2946 0.2946 2.7699 2.7699 5.5615 5.5615 6.8535 6.8535 7.4692 7.4692 7.9457 7.9457 8.2447 8.2448 8.7622 8.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1125-0.0000 ( 4484 PWs) bands (ev): -21.6309 -21.6309 -21.5974 -21.5974 -8.2354 -8.2354 -8.1070 -8.1070 -6.3287 -6.3287 -6.0981 -6.0981 -6.0420 -6.0420 -5.9896 -5.9896 -0.0724 -0.0724 -0.0636 -0.0636 0.2753 0.2753 0.2864 0.2864 0.2982 0.2982 2.5331 2.5331 5.2692 5.2692 6.9255 6.9255 7.3276 7.3276 8.0479 8.0479 8.2307 8.2307 8.8016 8.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4430 0.4430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1316 0.9080 ( 4470 PWs) bands (ev): -21.5775 -21.5775 -21.5647 -21.5647 -8.3099 -8.3099 -8.2785 -8.2785 -6.3998 -6.3998 -6.3388 -6.3388 -6.2695 -6.2695 -6.1536 -6.1536 -0.0622 -0.0622 -0.0562 -0.0562 0.2783 0.2783 0.2983 0.2983 0.3094 0.3094 3.6169 3.6169 6.3505 6.3505 6.6106 6.6106 6.6252 6.6252 7.4379 7.4379 8.2501 8.2501 9.0306 9.0306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1316 1.2485 ( 4464 PWs) bands (ev): -21.5636 -21.5636 -21.5494 -21.5494 -8.3495 -8.3495 -8.3215 -8.3215 -6.4631 -6.4631 -6.4222 -6.4222 -6.3069 -6.3069 -6.1638 -6.1638 -0.0598 -0.0598 -0.0523 -0.0523 0.2734 0.2734 0.3016 0.3016 0.3246 0.3246 3.8856 3.8856 6.0812 6.0812 6.2271 6.2271 6.4113 6.4113 7.7895 7.7895 8.2127 8.2127 8.4186 8.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1316 1.5890 ( 4463 PWs) bands (ev): -21.5664 -21.5664 -21.5529 -21.5529 -8.3403 -8.3403 -8.3131 -8.3131 -6.4503 -6.4503 -6.4033 -6.4033 -6.2993 -6.2993 -6.1632 -6.1632 -0.0602 -0.0602 -0.0532 -0.0532 0.2744 0.2744 0.3009 0.3009 0.3212 0.3212 3.8401 3.8401 6.1520 6.1520 6.3072 6.3072 6.4163 6.4163 7.6351 7.6351 8.3742 8.3742 8.5285 8.5285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1316 1.9294 ( 4480 PWs) bands (ev): -21.5855 -21.5855 -21.5719 -21.5719 -8.2922 -8.2922 -8.2529 -8.2529 -6.3663 -6.3663 -6.3052 -6.3052 -6.2408 -6.2408 -6.1411 -6.1411 -0.0638 -0.0638 -0.0580 -0.0580 0.2809 0.2809 0.2964 0.2964 0.3022 0.3022 3.4469 3.4469 6.3148 6.3148 6.8348 6.8348 6.8545 6.8545 7.4866 7.4866 8.1289 8.1289 8.9812 8.9812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1316-0.4540 ( 4501 PWs) bands (ev): -21.6131 -21.6131 -21.5921 -21.5921 -8.2421 -8.2421 -8.1656 -8.1656 -6.3055 -6.3055 -6.1970 -6.1970 -6.1064 -6.1064 -6.0633 -6.0633 -0.0688 -0.0688 -0.0632 -0.0632 0.2826 0.2826 0.2880 0.2880 0.2930 0.2930 2.8815 2.8815 5.5699 5.5699 7.2499 7.2499 7.4903 7.4903 7.8314 7.8314 7.9443 7.9443 8.8208 8.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1316-0.1135 ( 4483 PWs) bands (ev): -21.6309 -21.6309 -21.6038 -21.6038 -8.2135 -8.2135 -8.1093 -8.1093 -6.2924 -6.2924 -6.0988 -6.0988 -6.0546 -6.0546 -5.9585 -5.9585 -0.0735 -0.0735 -0.0637 -0.0637 0.2735 0.2735 0.2855 0.2855 0.3000 0.3000 2.5168 2.5168 4.9608 4.9608 6.9570 6.9570 7.2090 7.2090 8.1466 8.1467 8.4346 8.4346 8.7636 8.7636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0728 0.0728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1316 0.2270 ( 4488 PWs) bands (ev): -21.6270 -21.6270 -21.6013 -21.6013 -8.2195 -8.2195 -8.1215 -8.1215 -6.2951 -6.2951 -6.1218 -6.1218 -6.0637 -6.0637 -5.9835 -5.9835 -0.0723 -0.0723 -0.0639 -0.0639 0.2753 0.2753 0.2861 0.2861 0.2981 0.2981 2.5966 2.5966 5.0949 5.0949 7.0223 7.0223 7.2827 7.2827 8.1581 8.1581 8.3042 8.3042 8.6478 8.6478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1316 0.5675 ( 4491 PWs) bands (ev): -21.6041 -21.6041 -21.5859 -21.5859 -8.2575 -8.2575 -8.1940 -8.1940 -6.3157 -6.3157 -6.2392 -6.2392 -6.1476 -6.1476 -6.0977 -6.0977 -0.0671 -0.0671 -0.0617 -0.0617 0.2862 0.2862 0.2888 0.2888 0.2927 0.2927 3.0645 3.0645 5.8585 5.8585 7.3048 7.3048 7.3692 7.3692 7.7178 7.7178 7.8339 7.8339 8.8586 8.8586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0886-0.2270 ( 4460 PWs) bands (ev): -21.5705 -21.5705 -21.5560 -21.5560 -8.3332 -8.3332 -8.3023 -8.3023 -6.4371 -6.4371 -6.3958 -6.3958 -6.2828 -6.2828 -6.1494 -6.1494 -0.0614 -0.0614 -0.0542 -0.0542 0.2753 0.2753 0.2993 0.2993 0.3180 0.3180 3.7803 3.7803 6.2821 6.2821 6.4167 6.4167 6.4685 6.4685 7.5378 7.5378 8.1628 8.1628 8.6763 8.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0886 0.1135 ( 4469 PWs) bands (ev): -21.5685 -21.5685 -21.5526 -21.5526 -8.3419 -8.3419 -8.3072 -8.3072 -6.4429 -6.4429 -6.4058 -6.4058 -6.3027 -6.3027 -6.1511 -6.1511 -0.0608 -0.0608 -0.0536 -0.0536 0.2743 0.2743 0.3005 0.3005 0.3203 0.3203 3.8027 3.8027 6.2555 6.2555 6.3452 6.3452 6.5455 6.5455 7.6227 7.6227 7.8908 7.8908 8.6158 8.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0886 0.4540 ( 4471 PWs) bands (ev): -21.5782 -21.5782 -21.5681 -21.5681 -8.3020 -8.3020 -8.2817 -8.2817 -6.4087 -6.4087 -6.3602 -6.3602 -6.2177 -6.2177 -6.1370 -6.1370 -0.0641 -0.0641 -0.0563 -0.0563 0.2787 0.2787 0.2941 0.2941 0.3105 0.3105 3.6181 3.6181 6.2787 6.2787 6.5830 6.5830 6.7494 6.7494 7.4450 7.4450 8.2275 8.2275 8.9577 8.9578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0886 0.7945 ( 4493 PWs) bands (ev): -21.5983 -21.5983 -21.5893 -21.5893 -8.2501 -8.2501 -8.2161 -8.2161 -6.3339 -6.3339 -6.2817 -6.2817 -6.1222 -6.1222 -6.0708 -6.0708 -0.0691 -0.0691 -0.0610 -0.0610 0.2823 0.2823 0.2865 0.2865 0.2980 0.2980 3.1346 3.1346 5.9119 5.9119 6.9214 6.9214 7.3412 7.3412 7.8010 7.8010 8.0485 8.0485 8.8587 8.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5171 0.5171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0886-1.5890 ( 4513 PWs) bands (ev): -21.6186 -21.6186 -21.6024 -21.6024 -8.2122 -8.2122 -8.1512 -8.1512 -6.2719 -6.2719 -6.1862 -6.1862 -6.0797 -6.0797 -5.9947 -5.9947 -0.0717 -0.0717 -0.0640 -0.0640 0.2762 0.2762 0.2874 0.2874 0.2960 0.2960 2.7342 2.7342 5.1541 5.1541 7.0834 7.0834 7.2997 7.2997 8.1127 8.1127 8.4453 8.4453 8.5096 8.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0886-1.2485 ( 4494 PWs) bands (ev): -21.6221 -21.6221 -21.6045 -21.6045 -8.2059 -8.2059 -8.1400 -8.1400 -6.2606 -6.2606 -6.1649 -6.1649 -6.0762 -6.0762 -5.9831 -5.9831 -0.0722 -0.0722 -0.0640 -0.0640 0.2755 0.2755 0.2863 0.2863 0.2976 0.2976 2.6685 2.6685 5.0234 5.0234 7.0570 7.0570 7.2678 7.2678 8.2296 8.2296 8.4228 8.4228 8.5438 8.5438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0886-0.9080 ( 4495 PWs) bands (ev): -21.6062 -21.6062 -21.5947 -21.5947 -8.2352 -8.2352 -8.1910 -8.1910 -6.3097 -6.3097 -6.2491 -6.2491 -6.1025 -6.1025 -6.0403 -6.0403 -0.0702 -0.0702 -0.0625 -0.0625 0.2796 0.2796 0.2884 0.2884 0.2950 0.2950 2.9751 2.9751 5.6225 5.6225 7.0730 7.0730 7.3474 7.3474 7.8831 7.8831 8.1797 8.1797 8.7377 8.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.0886-0.5675 ( 4478 PWs) bands (ev): -21.5837 -21.5837 -21.5757 -21.5757 -8.2835 -8.2835 -8.2643 -8.2643 -6.3861 -6.3861 -6.3371 -6.3371 -6.1808 -6.1808 -6.1228 -6.1228 -0.0660 -0.0660 -0.0577 -0.0577 0.2808 0.2808 0.2905 0.2905 0.3061 0.3061 3.4731 3.4731 6.3277 6.3277 6.5894 6.5894 6.9671 6.9671 7.5641 7.5641 8.0976 8.0976 8.9560 8.9561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0361 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8446-0.0000 ( 4490 PWs) bands (ev): -21.5825 -21.5825 -21.5597 -21.5597 -8.3252 -8.3252 -8.2641 -8.2641 -6.3972 -6.3972 -6.3407 -6.3407 -6.3067 -6.3067 -6.1139 -6.1139 -0.0632 -0.0632 -0.0564 -0.0564 0.2772 0.2772 0.2985 0.2985 0.3090 0.3090 3.5618 3.5618 6.6392 6.6392 6.6650 6.6650 6.9197 6.9197 7.2169 7.2169 7.8415 7.8415 9.0245 9.0245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5492 0.5492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8446 0.3405 ( 4472 PWs) bands (ev): -21.5846 -21.5846 -21.5665 -21.5665 -8.3115 -8.3115 -8.2659 -8.2659 -6.4232 -6.4232 -6.3667 -6.3667 -6.1999 -6.1999 -6.0871 -6.0871 -0.0665 -0.0665 -0.0567 -0.0567 0.2786 0.2786 0.2906 0.2906 0.3106 0.3106 3.5944 3.5944 6.0000 6.0000 6.9471 6.9471 7.0207 7.0207 7.3871 7.3871 8.1820 8.1820 8.7464 8.7464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1398 0.1398 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8446 0.6810 ( 4494 PWs) bands (ev): -21.5900 -21.5900 -21.5832 -21.5832 -8.2697 -8.2697 -8.2574 -8.2574 -6.3976 -6.3976 -6.3655 -6.3655 -6.0828 -6.0828 -6.0490 -6.0490 -0.0716 -0.0716 -0.0590 -0.0590 0.2791 0.2791 0.2828 0.2828 0.3071 0.3071 3.3924 3.3924 6.0609 6.0609 6.5084 6.5084 7.4458 7.4458 7.8368 7.8368 8.0490 8.0490 8.5744 8.5745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8446 1.0215 ( 4489 PWs) bands (ev): -21.6000 -21.6000 -21.5957 -21.5957 -8.2355 -8.2355 -8.2122 -8.2122 -6.3244 -6.3244 -6.2938 -6.2938 -6.0836 -6.0836 -6.0334 -6.0334 -0.0714 -0.0714 -0.0617 -0.0617 0.2781 0.2781 0.2870 0.2870 0.2981 0.2981 3.0568 3.0568 5.7774 5.7774 6.8069 6.8069 7.4037 7.4037 7.9154 7.9154 8.1308 8.1308 8.7215 8.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8446-1.3620 ( 4498 PWs) bands (ev): -21.6070 -21.6070 -21.5982 -21.5982 -8.2212 -8.2212 -8.1854 -8.1854 -6.2468 -6.2468 -6.2335 -6.2335 -6.1356 -6.1356 -6.0602 -6.0602 -0.0691 -0.0691 -0.0629 -0.0629 0.2826 0.2826 0.2873 0.2873 0.2934 0.2934 2.9203 2.9203 5.4631 5.4631 7.2702 7.2702 7.4612 7.4613 7.8348 7.8348 8.2659 8.2660 8.6281 8.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6005 0.2270 ( 4500 PWs) bands (ev): -21.6006 -21.6006 -21.5728 -21.5728 -8.2978 -8.2978 -8.2118 -8.2118 -6.4020 -6.4020 -6.2871 -6.2871 -6.1794 -6.1794 -6.0446 -6.0446 -0.0681 -0.0681 -0.0590 -0.0590 0.2823 0.2823 0.2875 0.2875 0.3021 0.3021 3.2780 3.2780 6.0105 6.0105 6.9363 6.9363 7.4354 7.4354 7.6322 7.6322 8.1699 8.1699 8.7668 8.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2642 0.2642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6005 0.5675 ( 4487 PWs) bands (ev): -21.5958 -21.5958 -21.5772 -21.5772 -8.2924 -8.2924 -8.2425 -8.2425 -6.4357 -6.4357 -6.3574 -6.3574 -6.0845 -6.0845 -6.0061 -6.0061 -0.0726 -0.0726 -0.0585 -0.0585 0.2777 0.2777 0.2825 0.2825 0.3087 0.3087 3.4679 3.4679 5.5496 5.5496 6.9037 6.9037 7.6608 7.6608 7.7554 7.7554 8.2978 8.2978 8.4301 8.4301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7979 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6005 0.9080 ( 4492 PWs) bands (ev): -21.5910 -21.5910 -21.5821 -21.5821 -8.2739 -8.2739 -8.2533 -8.2533 -6.4013 -6.4013 -6.3626 -6.3626 -6.0848 -6.0848 -6.0459 -6.0459 -0.0716 -0.0716 -0.0589 -0.0589 0.2791 0.2791 0.2829 0.2829 0.3071 0.3071 3.3945 3.3945 6.0016 6.0016 6.5684 6.5684 7.4551 7.4551 7.8077 7.8077 8.1012 8.1012 8.5421 8.5422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6005 1.2485 ( 4490 PWs) bands (ev): -21.5908 -21.5908 -21.5829 -21.5829 -8.2641 -8.2641 -8.2364 -8.2364 -6.3388 -6.3388 -6.2807 -6.2807 -6.1833 -6.1833 -6.1258 -6.1258 -0.0664 -0.0664 -0.0593 -0.0593 0.2834 0.2834 0.2909 0.2909 0.2986 0.2986 3.2801 3.2801 6.1223 6.1223 6.9326 6.9326 7.1214 7.1214 7.7271 7.7271 7.9902 7.9902 8.8088 8.8088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3200 0.3200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6005-1.1350 ( 4482 PWs) bands (ev): -21.5905 -21.5905 -21.5830 -21.5830 -8.2662 -8.2662 -8.2416 -8.2416 -6.3601 -6.3601 -6.3113 -6.3113 -6.1480 -6.1480 -6.1002 -6.1002 -0.0679 -0.0679 -0.0591 -0.0591 0.2826 0.2826 0.2872 0.2872 0.3020 0.3020 3.3055 3.3055 6.1807 6.1807 6.7226 6.7226 7.1963 7.1963 7.7230 7.7230 7.9993 7.9993 8.9084 8.9085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6005-0.7945 ( 4488 PWs) bands (ev): -21.5922 -21.5922 -21.5808 -21.5808 -8.2803 -8.2803 -8.2541 -8.2541 -6.4180 -6.4180 -6.3723 -6.3723 -6.0705 -6.0705 -6.0245 -6.0245 -0.0728 -0.0728 -0.0588 -0.0588 0.2776 0.2776 0.2823 0.2823 0.3086 0.3086 3.4425 3.4425 5.7749 5.7749 6.6771 6.6771 7.5966 7.5966 7.8627 7.8627 8.1725 8.1725 8.4143 8.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6005-0.4540 ( 4483 PWs) bands (ev): -21.5976 -21.5976 -21.5755 -21.5755 -8.2958 -8.2958 -8.2324 -8.2324 -6.4326 -6.4326 -6.3375 -6.3375 -6.1096 -6.1096 -6.0116 -6.0116 -0.0714 -0.0714 -0.0585 -0.0585 0.2793 0.2793 0.2833 0.2833 0.3073 0.3073 3.4225 3.4225 5.6080 5.6080 7.0041 7.0041 7.5035 7.5035 7.6897 7.6897 8.4118 8.4118 8.5062 8.5062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6005-0.1135 ( 4491 PWs) bands (ev): -21.6015 -21.6015 -21.5721 -21.5721 -8.2976 -8.2976 -8.2051 -8.2051 -6.3816 -6.3816 -6.2672 -6.2672 -6.2102 -6.2102 -6.0623 -6.0623 -0.0667 -0.0667 -0.0594 -0.0594 0.2829 0.2829 0.2911 0.2911 0.2986 0.2986 3.2254 3.2254 6.2504 6.2504 6.8754 6.8754 7.3444 7.3444 7.7143 7.7143 7.9792 7.9792 8.9230 8.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9692 0.9692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5348-0.6810 ( 4500 PWs) bands (ev): -21.5939 -21.5939 -21.5791 -21.5791 -8.2869 -8.2869 -8.2503 -8.2503 -6.4294 -6.4294 -6.3713 -6.3713 -6.0679 -6.0679 -6.0128 -6.0128 -0.0732 -0.0732 -0.0587 -0.0587 0.2770 0.2770 0.2822 0.2822 0.3091 0.3091 3.4732 3.4732 5.6080 5.6080 6.7891 6.7891 7.7103 7.7103 7.8523 7.8523 8.2193 8.2194 8.3604 8.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.5348-0.3405 ( 4488 PWs) bands (ev): -21.5960 -21.5960 -21.5773 -21.5773 -8.2869 -8.2869 -8.2313 -8.2313 -6.4038 -6.4038 -6.3258 -6.3258 -6.1285 -6.1285 -6.0465 -6.0465 -0.0698 -0.0698 -0.0588 -0.0588 0.2811 0.2811 0.2846 0.2846 0.3049 0.3049 3.3483 3.3483 5.9185 5.9185 6.8617 6.8617 7.3257 7.3257 7.6876 7.6876 8.2680 8.2680 8.5823 8.5823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9886 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5348 0.0000 ( 4489 PWs) bands (ev): -21.5978 -21.5978 -21.5759 -21.5759 -8.2845 -8.2845 -8.2145 -8.2145 -6.3478 -6.3478 -6.2774 -6.2774 -6.2013 -6.2013 -6.1016 -6.1016 -0.0659 -0.0659 -0.0596 -0.0596 0.2834 0.2834 0.2948 0.2948 0.2950 0.2950 3.2385 3.2385 6.1809 6.1809 7.1458 7.1458 7.2009 7.2009 7.4652 7.4652 7.9733 7.9733 8.9767 8.9770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7788-0.4540 ( 4483 PWs) bands (ev): -21.5861 -21.5861 -21.5714 -21.5714 -8.3004 -8.3004 -8.2654 -8.2654 -6.4219 -6.4219 -6.3732 -6.3732 -6.1523 -6.1523 -6.0740 -6.0740 -0.0684 -0.0684 -0.0572 -0.0572 0.2794 0.2794 0.2868 0.2868 0.3102 0.3102 3.5684 3.5684 5.9152 5.9152 6.8348 6.8348 7.2166 7.2166 7.4848 7.4848 8.1844 8.1844 8.6509 8.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7788-0.1135 ( 4481 PWs) bands (ev): -21.5814 -21.5814 -21.5618 -21.5618 -8.3197 -8.3197 -8.2682 -8.2682 -6.4017 -6.4017 -6.3523 -6.3523 -6.2744 -6.2744 -6.1214 -6.1214 -0.0634 -0.0634 -0.0563 -0.0563 0.2777 0.2777 0.2973 0.2973 0.3096 0.3096 3.5853 3.5853 6.3879 6.3879 6.7310 6.7310 6.8080 6.8080 7.3631 7.3631 8.0305 8.0305 9.0570 9.0570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7788 0.2270 ( 4483 PWs) bands (ev): -21.5823 -21.5823 -21.5640 -21.5640 -8.3158 -8.3158 -8.2685 -8.2685 -6.4121 -6.4121 -6.3626 -6.3626 -6.2372 -6.2372 -6.1096 -6.1096 -0.0647 -0.0647 -0.0564 -0.0564 0.2781 0.2781 0.2943 0.2943 0.3103 0.3103 3.5956 3.5956 6.2116 6.2116 6.7803 6.7803 6.8723 6.8723 7.4145 7.4145 8.1201 8.1201 8.9785 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9754 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7788 0.5675 ( 4487 PWs) bands (ev): -21.5891 -21.5891 -21.5759 -21.5759 -8.2905 -8.2905 -8.2587 -8.2587 -6.4179 -6.4179 -6.3694 -6.3694 -6.1160 -6.1160 -6.0552 -6.0552 -0.0702 -0.0702 -0.0580 -0.0580 0.2799 0.2799 0.2837 0.2837 0.3091 0.3091 3.5019 3.5019 5.8713 5.8713 6.7827 6.7827 7.3712 7.3712 7.6304 7.6304 8.1693 8.1693 8.5151 8.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7788-1.8160 ( 4495 PWs) bands (ev): -21.6023 -21.6023 -21.5867 -21.5867 -8.2630 -8.2630 -8.2114 -8.2114 -6.3801 -6.3801 -6.3021 -6.3021 -6.0775 -6.0775 -6.0177 -6.0177 -0.0720 -0.0720 -0.0607 -0.0607 0.2776 0.2776 0.2856 0.2856 0.3014 0.3014 3.1549 3.1549 5.8624 5.8624 6.6492 6.6492 7.4776 7.4776 7.9477 7.9477 8.1656 8.1656 8.6530 8.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7788-1.4755 ( 4495 PWs) bands (ev): -21.6123 -21.6123 -21.5918 -21.5918 -8.2436 -8.2436 -8.1690 -8.1690 -6.3142 -6.3142 -6.2057 -6.2057 -6.1072 -6.1072 -6.0518 -6.0518 -0.0694 -0.0694 -0.0627 -0.0627 0.2815 0.2815 0.2883 0.2883 0.2937 0.2937 2.9005 2.9005 5.5955 5.5955 7.1892 7.1892 7.4233 7.4233 7.8492 7.8492 8.0443 8.0443 8.7965 8.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7788-1.1350 ( 4501 PWs) bands (ev): -21.6101 -21.6101 -21.5907 -21.5907 -8.2481 -8.2481 -8.1787 -8.1787 -6.3349 -6.3349 -6.2316 -6.2316 -6.0992 -6.0992 -6.0335 -6.0335 -0.0703 -0.0703 -0.0622 -0.0622 0.2796 0.2796 0.2885 0.2885 0.2953 0.2953 2.9561 2.9561 5.6673 5.6673 6.9982 6.9982 7.3998 7.3998 7.8969 7.8969 8.1557 8.1557 8.7464 8.7465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7788-0.7945 ( 4491 PWs) bands (ev): -21.5975 -21.5975 -21.5838 -21.5838 -8.2718 -8.2718 -8.2300 -8.2300 -6.3971 -6.3971 -6.3331 -6.3331 -6.0777 -6.0777 -6.0243 -6.0243 -0.0721 -0.0721 -0.0598 -0.0598 0.2780 0.2780 0.2840 0.2840 0.3045 0.3045 3.2789 3.2789 5.9003 5.9003 6.6203 6.6203 7.5048 7.5048 7.8777 7.8777 8.1871 8.1871 8.5708 8.5708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0228-0.2270 ( 4460 PWs) bands (ev): -21.5705 -21.5705 -21.5560 -21.5560 -8.3332 -8.3332 -8.3023 -8.3023 -6.4371 -6.4371 -6.3958 -6.3958 -6.2828 -6.2828 -6.1494 -6.1494 -0.0614 -0.0614 -0.0542 -0.0542 0.2753 0.2753 0.2993 0.2993 0.3180 0.3180 3.7803 3.7803 6.2821 6.2821 6.4167 6.4167 6.4685 6.4685 7.5378 7.5378 8.1628 8.1628 8.6763 8.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0228 0.1135 ( 4469 PWs) bands (ev): -21.5685 -21.5685 -21.5526 -21.5526 -8.3419 -8.3419 -8.3072 -8.3072 -6.4429 -6.4429 -6.4058 -6.4058 -6.3027 -6.3027 -6.1511 -6.1511 -0.0608 -0.0608 -0.0536 -0.0536 0.2743 0.2743 0.3005 0.3005 0.3203 0.3203 3.8027 3.8027 6.2555 6.2555 6.3452 6.3452 6.5455 6.5455 7.6227 7.6227 7.8908 7.8908 8.6158 8.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0228 0.4540 ( 4471 PWs) bands (ev): -21.5782 -21.5782 -21.5681 -21.5681 -8.3020 -8.3020 -8.2817 -8.2817 -6.4087 -6.4087 -6.3602 -6.3602 -6.2177 -6.2177 -6.1370 -6.1370 -0.0641 -0.0641 -0.0563 -0.0563 0.2787 0.2787 0.2941 0.2941 0.3105 0.3105 3.6181 3.6181 6.2787 6.2787 6.5830 6.5830 6.7494 6.7494 7.4450 7.4450 8.2275 8.2275 8.9577 8.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0228 0.7945 ( 4493 PWs) bands (ev): -21.5983 -21.5983 -21.5893 -21.5893 -8.2501 -8.2501 -8.2161 -8.2161 -6.3339 -6.3339 -6.2817 -6.2817 -6.1222 -6.1222 -6.0708 -6.0708 -0.0691 -0.0691 -0.0610 -0.0610 0.2823 0.2823 0.2865 0.2865 0.2980 0.2980 3.1346 3.1346 5.9119 5.9119 6.9214 6.9214 7.3412 7.3412 7.8010 7.8010 8.0485 8.0485 8.8586 8.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5171 0.5171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0228-1.5890 ( 4513 PWs) bands (ev): -21.6186 -21.6186 -21.6024 -21.6024 -8.2122 -8.2122 -8.1512 -8.1512 -6.2719 -6.2719 -6.1862 -6.1862 -6.0797 -6.0797 -5.9947 -5.9947 -0.0717 -0.0717 -0.0640 -0.0640 0.2762 0.2762 0.2874 0.2874 0.2960 0.2960 2.7342 2.7342 5.1541 5.1541 7.0834 7.0834 7.2997 7.2997 8.1127 8.1127 8.4453 8.4453 8.5096 8.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0228-1.2485 ( 4494 PWs) bands (ev): -21.6221 -21.6221 -21.6045 -21.6045 -8.2059 -8.2059 -8.1400 -8.1400 -6.2606 -6.2606 -6.1649 -6.1649 -6.0762 -6.0762 -5.9831 -5.9831 -0.0722 -0.0722 -0.0640 -0.0640 0.2755 0.2755 0.2863 0.2863 0.2976 0.2976 2.6685 2.6685 5.0234 5.0234 7.0570 7.0570 7.2678 7.2678 8.2296 8.2296 8.4228 8.4228 8.5438 8.5438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0228-0.9080 ( 4495 PWs) bands (ev): -21.6062 -21.6062 -21.5947 -21.5947 -8.2352 -8.2352 -8.1910 -8.1910 -6.3097 -6.3097 -6.2491 -6.2491 -6.1025 -6.1025 -6.0403 -6.0403 -0.0702 -0.0702 -0.0625 -0.0625 0.2796 0.2796 0.2884 0.2884 0.2950 0.2950 2.9751 2.9751 5.6225 5.6225 7.0730 7.0730 7.3474 7.3474 7.8831 7.8831 8.1797 8.1797 8.7378 8.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0228-0.5675 ( 4478 PWs) bands (ev): -21.5837 -21.5837 -21.5757 -21.5757 -8.2835 -8.2835 -8.2643 -8.2643 -6.3861 -6.3861 -6.3371 -6.3371 -6.1808 -6.1808 -6.1228 -6.1228 -0.0660 -0.0660 -0.0577 -0.0577 0.2808 0.2808 0.2905 0.2905 0.3061 0.3061 3.4731 3.4731 6.3277 6.3277 6.5894 6.5894 6.9671 6.9671 7.5641 7.5641 8.0976 8.0976 8.9560 8.9561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0361 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1973-1.3620 ( 4460 PWs) bands (ev): -21.5627 -21.5627 -21.5482 -21.5482 -8.3527 -8.3527 -8.3243 -8.3243 -6.4619 -6.4619 -6.4361 -6.4361 -6.3070 -6.3070 -6.1644 -6.1644 -0.0597 -0.0597 -0.0520 -0.0520 0.2730 0.2730 0.3018 0.3018 0.3258 0.3258 3.8968 3.8968 6.0919 6.0919 6.1154 6.1154 6.5890 6.5890 7.6093 7.6093 7.7881 7.7881 8.7160 8.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1973-1.0215 ( 4468 PWs) bands (ev): -21.5695 -21.5695 -21.5597 -21.5597 -8.3208 -8.3208 -8.3043 -8.3043 -6.4300 -6.4300 -6.3733 -6.3733 -6.2765 -6.2765 -6.1714 -6.1714 -0.0608 -0.0608 -0.0544 -0.0544 0.2764 0.2764 0.2998 0.2998 0.3161 0.3161 3.7686 3.7686 6.3239 6.3239 6.3580 6.3580 6.3615 6.3615 7.4859 7.4859 8.4982 8.4982 8.7518 8.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1973-0.6810 ( 4500 PWs) bands (ev): -21.5874 -21.5874 -21.5863 -21.5863 -8.2561 -8.2561 -8.2417 -8.2417 -6.3276 -6.3276 -6.2537 -6.2537 -6.2090 -6.2090 -6.1423 -6.1423 -0.0654 -0.0654 -0.0598 -0.0598 0.2839 0.2839 0.2942 0.2942 0.2952 0.2952 3.2768 3.2768 6.0900 6.0900 7.0067 7.0067 7.0539 7.0539 7.8325 7.8325 7.9898 7.9898 8.6295 8.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1973-0.3405 ( 4502 PWs) bands (ev): -21.6151 -21.6151 -21.6032 -21.6032 -8.2068 -8.2068 -8.1618 -8.1618 -6.2327 -6.2327 -6.2096 -6.2096 -6.1039 -6.1039 -6.0153 -6.0153 -0.0706 -0.0706 -0.0640 -0.0640 0.2783 0.2783 0.2868 0.2868 0.2954 0.2954 2.7756 2.7756 5.1692 5.1692 7.1640 7.1640 7.3553 7.3553 8.1222 8.1222 8.4250 8.4250 8.5231 8.5231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1973-2.7239 ( 4502 PWs) bands (ev): -21.6266 -21.6266 -21.6103 -21.6103 -8.1865 -8.1865 -8.1284 -8.1284 -6.2264 -6.2264 -6.1624 -6.1624 -6.0567 -6.0567 -5.9447 -5.9447 -0.0740 -0.0740 -0.0639 -0.0639 0.2729 0.2729 0.2850 0.2850 0.3008 0.3008 2.5717 2.5717 4.7402 4.7402 6.9470 6.9470 7.1462 7.1462 8.2063 8.2063 8.6680 8.6680 8.7175 8.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1403 0.1403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9224 ev ! total energy = -273.93059549 Ry Harris-Foulkes estimate = -273.93059549 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.36897012 Ry hartree contribution = 83.70161622 Ry xc contribution = -87.57893587 Ry ewald contribution = -143.68408244 Ry smearing contrib. (-TS) = -0.00022328 Ry convergence has been achieved in 9 iterations Writing output data file Ba2Zn.save init_run : 6.26s CPU 6.40s WALL ( 1 calls) electrons : 224.53s CPU 226.94s WALL ( 1 calls) Called by init_run: wfcinit : 5.92s CPU 6.00s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 188.22s CPU 190.38s WALL ( 10 calls) sum_band : 35.34s CPU 35.54s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.12s WALL ( 10 calls) newd : 0.76s CPU 0.78s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.30s WALL ( 2772 calls) cegterg : 183.19s CPU 184.77s WALL ( 1320 calls) Called by sum_band: sum_band:bec : 4.20s CPU 4.25s WALL ( 1320 calls) addusdens : 0.53s CPU 0.55s WALL ( 10 calls) Called by *egterg: h_psi : 153.78s CPU 154.72s WALL ( 6257 calls) s_psi : 2.75s CPU 2.93s WALL ( 6257 calls) g_psi : 0.12s CPU 0.14s WALL ( 4805 calls) cdiaghg : 23.70s CPU 24.14s WALL ( 5993 calls) cegterg:over : 2.65s CPU 2.66s WALL ( 4805 calls) cegterg:upda : 2.87s CPU 2.71s WALL ( 4805 calls) cegterg:last : 0.67s CPU 0.75s WALL ( 1320 calls) cdiaghg:chol : 1.45s CPU 1.46s WALL ( 5993 calls) cdiaghg:inve : 0.66s CPU 0.70s WALL ( 5993 calls) cdiaghg:para : 1.40s CPU 1.38s WALL ( 11986 calls) Called by h_psi: h_psi:vloc : 146.58s CPU 147.56s WALL ( 6257 calls) h_psi:vnl : 6.99s CPU 6.98s WALL ( 6257 calls) add_vuspsi : 3.56s CPU 3.51s WALL ( 6257 calls) General routines calbec : 4.44s CPU 4.49s WALL ( 7577 calls) fft : 0.29s CPU 0.26s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 160.45s CPU 161.61s WALL ( 693464 calls) interpolate : 0.14s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 48.78s CPU 48.52s WALL ( 693848 calls) PWSCF : 3m57.58s CPU 4m 3.87s WALL This run was terminated on: 14:20:55 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=