Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:25:38 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 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 57 52 17 956 826 166 Max 58 53 18 958 842 168 Sum 2057 1881 645 34437 29975 6013 bravais-lattice index = 14 lattice parameter (alat) = 13.1803 a.u. unit-cell volume = 761.1278 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 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)= 13.180345 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.816007 celldm(5)= -0.816007 celldm(6)= 0.632015 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.632015 0.774956 0.000000 ) a(3) = ( -0.816007 -0.387478 0.428943 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.815549 1.165655 ) b(2) = ( 0.000000 1.290396 1.165655 ) b(3) = ( 0.000000 0.000000 2.331309 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 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 0.2914137), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.5828274), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.8742410), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.1656547), wk = 0.0034722 k( 6) = ( 0.0000000 0.2150659 0.1942758), wk = 0.0069444 k( 7) = ( 0.0000000 0.2150659 0.4856895), wk = 0.0069444 k( 8) = ( 0.0000000 0.2150659 0.7771031), wk = 0.0069444 k( 9) = ( 0.0000000 0.2150659 1.0685168), wk = 0.0069444 k( 10) = ( 0.0000000 0.2150659 -0.9713789), wk = 0.0069444 k( 11) = ( 0.0000000 0.2150659 -0.6799652), wk = 0.0069444 k( 12) = ( 0.0000000 0.2150659 -0.3885516), wk = 0.0069444 k( 13) = ( 0.0000000 0.2150659 -0.0971379), wk = 0.0069444 k( 14) = ( 0.0000000 0.4301318 0.3885516), wk = 0.0069444 k( 15) = ( 0.0000000 0.4301318 0.6799652), wk = 0.0069444 k( 16) = ( 0.0000000 0.4301318 0.9713789), wk = 0.0069444 k( 17) = ( 0.0000000 0.4301318 1.2627926), wk = 0.0069444 k( 18) = ( 0.0000000 0.4301318 -0.7771031), wk = 0.0069444 k( 19) = ( 0.0000000 0.4301318 -0.4856895), wk = 0.0069444 k( 20) = ( 0.0000000 0.4301318 -0.1942758), wk = 0.0069444 k( 21) = ( 0.0000000 0.4301318 0.0971379), wk = 0.0069444 k( 22) = ( 0.0000000 -0.6451978 -0.5828274), wk = 0.0069444 k( 23) = ( 0.0000000 -0.6451978 -0.2914137), wk = 0.0138889 k( 24) = ( 0.0000000 -0.6451978 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1359249 0.1942758), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1359249 0.4856895), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1359249 0.7771031), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1359249 1.0685168), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1359249 -0.9713789), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1359249 -0.6799652), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1359249 -0.3885516), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1359249 -0.0971379), wk = 0.0069444 k( 33) = ( 0.1666667 0.0791410 0.3885516), wk = 0.0069444 k( 34) = ( 0.1666667 0.0791410 0.6799652), wk = 0.0069444 k( 35) = ( 0.1666667 0.0791410 0.9713789), wk = 0.0069444 k( 36) = ( 0.1666667 0.0791410 1.2627926), wk = 0.0069444 k( 37) = ( 0.1666667 0.0791410 -0.7771031), wk = 0.0069444 k( 38) = ( 0.1666667 0.0791410 -0.4856895), wk = 0.0069444 k( 39) = ( 0.1666667 0.0791410 -0.1942758), wk = 0.0069444 k( 40) = ( 0.1666667 0.0791410 0.0971379), wk = 0.0069444 k( 41) = ( 0.1666667 0.2942070 0.5828274), wk = 0.0138889 k( 42) = ( 0.1666667 0.2942070 0.8742410), wk = 0.0138889 k( 43) = ( 0.1666667 0.2942070 1.1656547), wk = 0.0069444 k( 44) = ( 0.1666667 0.2942070 -0.2914137), wk = 0.0138889 k( 45) = ( 0.1666667 0.2942070 0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.7811226 -0.3885516), wk = 0.0069444 k( 47) = ( 0.1666667 -0.7811226 -0.0971379), wk = 0.0069444 k( 48) = ( 0.1666667 -0.7811226 0.1942758), wk = 0.0069444 k( 49) = ( 0.1666667 -0.7811226 0.4856895), wk = 0.0069444 k( 50) = ( 0.1666667 -0.7811226 -1.5542063), wk = 0.0069444 k( 51) = ( 0.1666667 -0.7811226 -1.2627926), wk = 0.0069444 k( 52) = ( 0.1666667 -0.7811226 -0.9713789), wk = 0.0069444 k( 53) = ( 0.1666667 -0.7811226 -0.6799652), wk = 0.0069444 k( 54) = ( 0.1666667 -0.5660567 -0.1942758), wk = 0.0069444 k( 55) = ( 0.1666667 -0.5660567 0.0971379), wk = 0.0069444 k( 56) = ( 0.1666667 -0.5660567 0.3885516), wk = 0.0069444 k( 57) = ( 0.1666667 -0.5660567 0.6799652), wk = 0.0069444 k( 58) = ( 0.1666667 -0.5660567 -1.3599305), wk = 0.0069444 k( 59) = ( 0.1666667 -0.5660567 -1.0685168), wk = 0.0069444 k( 60) = ( 0.1666667 -0.5660567 -0.7771031), wk = 0.0069444 k( 61) = ( 0.1666667 -0.5660567 -0.4856895), wk = 0.0069444 k( 62) = ( 0.1666667 -0.3509908 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.3509908 0.2914137), wk = 0.0138889 k( 64) = ( 0.1666667 -0.3509908 0.5828274), wk = 0.0138889 k( 65) = ( 0.1666667 -0.3509908 0.8742410), wk = 0.0138889 k( 66) = ( 0.1666667 -0.3509908 -1.1656547), wk = 0.0069444 k( 67) = ( 0.3333333 -0.2718498 0.3885516), wk = 0.0069444 k( 68) = ( 0.3333333 -0.2718498 0.6799652), wk = 0.0069444 k( 69) = ( 0.3333333 -0.2718498 0.9713789), wk = 0.0069444 k( 70) = ( 0.3333333 -0.2718498 1.2627926), wk = 0.0069444 k( 71) = ( 0.3333333 -0.2718498 -0.7771031), wk = 0.0069444 k( 72) = ( 0.3333333 -0.2718498 -0.4856895), wk = 0.0069444 k( 73) = ( 0.3333333 -0.2718498 -0.1942758), wk = 0.0069444 k( 74) = ( 0.3333333 -0.2718498 0.0971379), wk = 0.0069444 k( 75) = ( 0.3333333 -0.0567838 0.5828274), wk = 0.0138889 k( 76) = ( 0.3333333 -0.0567838 0.8742410), wk = 0.0138889 k( 77) = ( 0.3333333 -0.0567838 1.1656547), wk = 0.0069444 k( 78) = ( 0.3333333 -0.0567838 -0.2914137), wk = 0.0138889 k( 79) = ( 0.3333333 -0.0567838 0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1582821 0.7771031), wk = 0.0069444 k( 81) = ( 0.3333333 0.1582821 1.0685168), wk = 0.0069444 k( 82) = ( 0.3333333 0.1582821 1.3599305), wk = 0.0069444 k( 83) = ( 0.3333333 0.1582821 1.6513442), wk = 0.0069444 k( 84) = ( 0.3333333 0.1582821 -0.3885516), wk = 0.0069444 k( 85) = ( 0.3333333 0.1582821 -0.0971379), wk = 0.0069444 k( 86) = ( 0.3333333 0.1582821 0.1942758), wk = 0.0069444 k( 87) = ( 0.3333333 0.1582821 0.4856895), wk = 0.0069444 k( 88) = ( 0.3333333 -0.9170475 -0.1942758), wk = 0.0069444 k( 89) = ( 0.3333333 -0.9170475 0.0971379), wk = 0.0069444 k( 90) = ( 0.3333333 -0.9170475 0.3885516), wk = 0.0069444 k( 91) = ( 0.3333333 -0.9170475 0.6799652), wk = 0.0069444 k( 92) = ( 0.3333333 -0.9170475 -1.3599305), wk = 0.0069444 k( 93) = ( 0.3333333 -0.9170475 -1.0685168), wk = 0.0069444 k( 94) = ( 0.3333333 -0.9170475 -0.7771031), wk = 0.0069444 k( 95) = ( 0.3333333 -0.9170475 -0.4856895), wk = 0.0069444 k( 96) = ( 0.3333333 -0.7019816 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.7019816 0.2914137), wk = 0.0138889 k( 98) = ( 0.3333333 -0.7019816 0.5828274), wk = 0.0138889 k( 99) = ( 0.3333333 -0.7019816 0.8742410), wk = 0.0138889 k( 100) = ( 0.3333333 -0.7019816 -1.1656547), wk = 0.0069444 k( 101) = ( 0.3333333 -0.4869157 0.1942758), wk = 0.0069444 k( 102) = ( 0.3333333 -0.4869157 0.4856895), wk = 0.0069444 k( 103) = ( 0.3333333 -0.4869157 0.7771031), wk = 0.0069444 k( 104) = ( 0.3333333 -0.4869157 1.0685168), wk = 0.0069444 k( 105) = ( 0.3333333 -0.4869157 -0.9713789), wk = 0.0069444 k( 106) = ( 0.3333333 -0.4869157 -0.6799652), wk = 0.0069444 k( 107) = ( 0.3333333 -0.4869157 -0.3885516), wk = 0.0069444 k( 108) = ( 0.3333333 -0.4869157 -0.0971379), wk = 0.0069444 k( 109) = ( -0.5000000 0.4077746 -0.5828274), wk = 0.0069444 k( 110) = ( -0.5000000 0.4077746 -0.2914137), wk = 0.0138889 k( 111) = ( -0.5000000 0.4077746 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.6228406 -0.3885516), wk = 0.0069444 k( 113) = ( -0.5000000 0.6228406 -0.0971379), wk = 0.0069444 k( 114) = ( -0.5000000 0.6228406 0.1942758), wk = 0.0069444 k( 115) = ( -0.5000000 0.6228406 0.4856895), wk = 0.0069444 k( 116) = ( -0.5000000 0.6228406 -1.5542063), wk = 0.0069444 k( 117) = ( -0.5000000 0.6228406 -1.2627926), wk = 0.0069444 k( 118) = ( -0.5000000 0.6228406 -0.9713789), wk = 0.0069444 k( 119) = ( -0.5000000 0.6228406 -0.6799652), wk = 0.0069444 k( 120) = ( -0.5000000 0.8379065 -0.1942758), wk = 0.0069444 k( 121) = ( -0.5000000 0.8379065 0.0971379), wk = 0.0069444 k( 122) = ( -0.5000000 0.8379065 0.3885516), wk = 0.0069444 k( 123) = ( -0.5000000 0.8379065 0.6799652), wk = 0.0069444 k( 124) = ( -0.5000000 0.8379065 -1.3599305), wk = 0.0069444 k( 125) = ( -0.5000000 0.8379065 -1.0685168), wk = 0.0069444 k( 126) = ( -0.5000000 0.8379065 -0.7771031), wk = 0.0069444 k( 127) = ( -0.5000000 0.8379065 -0.4856895), wk = 0.0069444 k( 128) = ( -0.5000000 -0.2374231 -1.1656547), wk = 0.0034722 k( 129) = ( -0.5000000 -0.2374231 -0.8742410), wk = 0.0069444 k( 130) = ( -0.5000000 -0.2374231 -0.5828274), wk = 0.0069444 k( 131) = ( -0.5000000 -0.2374231 -0.2914137), wk = 0.0069444 k( 132) = ( -0.5000000 -0.2374231 -2.3313094), 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: 34437 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29975 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 226, 32) NL pseudopotentials 0.29 Mb ( 113, 171) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 957) G-vector shells 0.00 Mb ( 450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 226, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.17 Mb ( 171, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 23.97733, renormalised to 24.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 53.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 2.8 total cpu time spent up to now is 39.2 secs total energy = -95.79361819 Ry Harris-Foulkes estimate = -95.84437615 Ry estimated scf accuracy < 0.10266548 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 3.8 total cpu time spent up to now is 55.5 secs total energy = -95.81237212 Ry Harris-Foulkes estimate = -95.83066357 Ry estimated scf accuracy < 0.03182954 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.7 total cpu time spent up to now is 70.5 secs total energy = -95.81939116 Ry Harris-Foulkes estimate = -95.82217895 Ry estimated scf accuracy < 0.00556094 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 3.4 total cpu time spent up to now is 85.6 secs total energy = -95.82074606 Ry Harris-Foulkes estimate = -95.82170372 Ry estimated scf accuracy < 0.00251677 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 2.1 total cpu time spent up to now is 99.2 secs total energy = -95.82116867 Ry Harris-Foulkes estimate = -95.82116980 Ry estimated scf accuracy < 0.00000909 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 4.8 total cpu time spent up to now is 118.9 secs total energy = -95.82117975 Ry Harris-Foulkes estimate = -95.82118080 Ry estimated scf accuracy < 0.00000309 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 131.9 secs total energy = -95.82118022 Ry Harris-Foulkes estimate = -95.82118021 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.8 total cpu time spent up to now is 150.2 secs total energy = -95.82118024 Ry Harris-Foulkes estimate = -95.82118024 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 1.8 total cpu time spent up to now is 162.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3765 PWs) bands (ev): -19.8454 -19.8454 -6.4690 -6.4690 -4.5865 -4.5865 -4.3237 -4.3237 -2.5057 -2.5057 0.8841 0.8841 3.4607 3.4607 5.0732 5.0732 5.0759 5.0759 7.0595 7.0595 7.8122 7.8122 7.9316 7.9316 7.9419 7.9419 7.9431 7.9431 10.6145 10.6145 10.8338 10.8339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9987 0.9987 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2914 ( 3748 PWs) bands (ev): -19.8365 -19.8365 -6.4946 -6.4946 -4.5998 -4.5998 -4.4237 -4.4237 -2.2162 -2.2162 0.7749 0.7749 3.6964 3.6964 4.1107 4.1107 4.9170 4.9170 6.8507 6.8507 6.9118 6.9118 8.3419 8.3419 8.4686 8.4686 9.2944 9.2944 10.6172 10.6172 10.9887 10.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.5828 ( 3738 PWs) bands (ev): -19.8152 -19.8152 -6.5548 -6.5548 -4.6375 -4.6375 -4.5764 -4.5764 -1.4814 -1.4814 0.5923 0.5923 2.9767 2.9767 3.6680 3.6680 4.7002 4.7002 5.8278 5.8278 6.2223 6.2223 8.7804 8.7804 9.3464 9.3464 10.1806 10.1806 10.3312 10.3312 10.6547 10.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.8742 ( 3738 PWs) bands (ev): -19.7943 -19.7943 -6.6099 -6.6099 -4.7422 -4.7422 -4.5921 -4.5921 -0.5323 -0.5323 0.5084 0.5084 2.2570 2.2570 2.7937 2.7937 4.7466 4.7466 5.0671 5.0671 5.8120 5.8120 7.4557 7.4557 8.8163 8.8163 9.8854 9.8854 10.0693 10.0693 10.7935 10.7935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1657 ( 3708 PWs) bands (ev): -19.7857 -19.7857 -6.6308 -6.6308 -4.7824 -4.7824 -4.5875 -4.5875 0.0466 0.0466 0.5001 0.5001 2.0132 2.0132 2.2895 2.2895 4.4541 4.4541 4.9768 4.9768 5.6700 5.6700 6.5744 6.5744 8.7121 8.7121 9.8608 9.8608 10.5413 10.5413 11.6333 11.6333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2151 0.1943 ( 3748 PWs) bands (ev): -19.8378 -19.8378 -6.4937 -6.4937 -4.6220 -4.6220 -4.3919 -4.3919 -2.2202 -2.2202 0.7026 0.7026 3.7254 3.7254 4.1404 4.1404 5.2750 5.2750 6.5110 6.5110 7.5162 7.5162 7.6324 7.6324 8.7299 8.7299 8.9454 8.9454 10.2446 10.2446 11.5310 11.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2151 0.4857 ( 3760 PWs) bands (ev): -19.8218 -19.8218 -6.5436 -6.5436 -4.6940 -4.6940 -4.4685 -4.4685 -1.6373 -1.6373 0.4214 0.4214 3.3093 3.3093 3.9007 3.9007 5.0450 5.0450 5.7686 5.7686 6.6875 6.6875 8.2494 8.2494 9.6053 9.6053 9.8563 9.8563 10.2024 10.2024 10.9773 10.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2151 0.7771 ( 3734 PWs) bands (ev): -19.8022 -19.8022 -6.5954 -6.5954 -4.7459 -4.7459 -4.5473 -4.5473 -0.7463 -0.7463 0.1357 0.1357 2.8549 2.8549 3.1497 3.1497 4.8246 4.8246 5.4705 5.4705 5.7666 5.7666 7.7541 7.7541 9.2177 9.2177 9.7906 9.7906 10.1942 10.1942 10.7407 10.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2151 1.0685 ( 3735 PWs) bands (ev): -19.7904 -19.7904 -6.6203 -6.6203 -4.7626 -4.7626 -4.5917 -4.5917 -0.0387 -0.0387 0.0893 0.0893 2.4234 2.4234 2.7033 2.7033 4.5216 4.5216 5.0578 5.0578 5.5281 5.5281 6.6394 6.6394 9.1523 9.1523 10.1251 10.1251 10.3321 10.3321 11.4013 11.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2151-0.9714 ( 3736 PWs) bands (ev): -19.7930 -19.7930 -6.6154 -6.6154 -4.7600 -4.7600 -4.5822 -4.5822 -0.1561 -0.1561 0.0275 0.0275 2.5651 2.5651 2.7674 2.7674 4.7471 4.7471 4.9531 4.9531 5.6021 5.6021 6.9340 6.9340 9.1971 9.1971 9.9461 9.9461 10.2705 10.2705 11.1550 11.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2151-0.6800 ( 3744 PWs) bands (ev): -19.8084 -19.8084 -6.5804 -6.5804 -4.7329 -4.7329 -4.5236 -4.5236 -1.0627 -1.0627 0.2194 0.2194 2.9828 2.9828 3.4382 3.4382 4.8506 4.8506 5.6862 5.6862 5.9790 5.9790 8.1117 8.1117 9.3148 9.3148 9.9364 9.9364 10.0840 10.0840 10.7512 10.7513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2151-0.3886 ( 3756 PWs) bands (ev): -19.8281 -19.8281 -6.5245 -6.5245 -4.6696 -4.6696 -4.4401 -4.4401 -1.8760 -1.8760 0.5270 0.5270 3.5076 3.5076 3.9690 3.9690 5.1910 5.1910 5.9119 5.9119 7.0492 7.0492 7.9661 7.9661 9.3796 9.3796 9.6085 9.6085 10.6935 10.6935 10.9514 10.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2151-0.0971 ( 3751 PWs) bands (ev): -19.8404 -19.8404 -6.4850 -6.4850 -4.6062 -4.6062 -4.3773 -4.3773 -2.3123 -2.3123 0.7536 0.7536 3.6898 3.6898 4.3866 4.3866 5.1244 5.1244 6.8858 6.8858 7.5087 7.5087 7.6669 7.6669 8.3503 8.3503 8.8336 8.8336 10.1747 10.1747 11.3450 11.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4301 0.3886 ( 3757 PWs) bands (ev): -19.8224 -19.8224 -6.5523 -6.5523 -4.7485 -4.7485 -4.4101 -4.4101 -1.5216 -1.5216 0.1799 0.1799 3.1873 3.1873 4.0134 4.0134 5.7976 5.7976 5.8193 5.8193 7.1113 7.1113 7.4774 7.4774 8.9845 8.9845 9.4770 9.4770 10.3422 10.3422 10.4159 10.4159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4301 0.6800 ( 3747 PWs) bands (ev): -19.8110 -19.8110 -6.5877 -6.5877 -4.7903 -4.7903 -4.4455 -4.4455 -0.7817 -0.7817 -0.3337 -0.3337 3.2729 3.2729 3.3267 3.3267 5.6197 5.6197 6.0229 6.0229 6.0620 6.0620 7.4658 7.4658 9.5108 9.5108 9.8151 9.8151 9.9594 9.9594 10.4627 10.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4301 0.9714 ( 3754 PWs) bands (ev): -19.8022 -19.8022 -6.5967 -6.5967 -4.7466 -4.7466 -4.5547 -4.5547 -0.6838 -0.6838 0.0681 0.0681 2.7275 2.7275 3.6130 3.6130 4.6211 4.6211 5.4136 5.4136 5.7706 5.7706 7.0921 7.0921 9.6060 9.6060 9.7541 9.7541 10.3488 10.3488 10.9952 10.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4301 1.2628 ( 3750 PWs) bands (ev): -19.8008 -19.8008 -6.5964 -6.5964 -4.7213 -4.7213 -4.5912 -4.5912 -0.7349 -0.7349 0.2532 0.2532 2.6456 2.6456 3.6584 3.6584 4.3714 4.3714 5.4307 5.4307 5.6309 5.6309 6.9575 6.9575 9.6155 9.6155 9.8835 9.8835 10.3034 10.3034 11.2240 11.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4301-0.7771 ( 3742 PWs) bands (ev): -19.8074 -19.8074 -6.5933 -6.5933 -4.7843 -4.7843 -4.4769 -4.4769 -0.5296 -0.5296 -0.4350 -0.4350 3.0680 3.0680 3.3989 3.3989 5.4235 5.4235 5.6188 5.6188 6.0189 6.0189 7.3518 7.3518 9.7020 9.7020 9.7865 9.7865 10.0507 10.0507 10.5630 10.5630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4301-0.4857 ( 3755 PWs) bands (ev): -19.8187 -19.8187 -6.5663 -6.5663 -4.7724 -4.7724 -4.4106 -4.4106 -1.3063 -1.3063 0.0028 0.0028 3.1766 3.1766 3.8107 3.8107 5.7907 5.7907 5.9474 5.9474 6.8608 6.8608 7.5340 7.5340 9.0091 9.0091 9.4914 9.4914 10.1025 10.1025 10.2801 10.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4301-0.1943 ( 3758 PWs) bands (ev): -19.8281 -19.8281 -6.5266 -6.5266 -4.6782 -4.6782 -4.4425 -4.4425 -1.8249 -1.8249 0.4726 0.4726 3.3920 3.3920 4.1820 4.1820 5.1362 5.1362 6.0659 6.0659 7.0873 7.0873 7.8447 7.8447 9.0959 9.0959 9.6502 9.6502 10.5330 10.5330 10.5948 10.5948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4301 0.0971 ( 3758 PWs) bands (ev): -19.8297 -19.8297 -6.5186 -6.5186 -4.6430 -4.6430 -4.4670 -4.4670 -1.9039 -1.9039 0.5564 0.5564 3.5858 3.5858 4.1227 4.1227 4.8315 4.8315 6.3195 6.3195 6.8797 6.8797 8.1323 8.1323 9.0837 9.0837 9.7850 9.7850 10.1821 10.1821 10.4837 10.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6452-0.5828 ( 3758 PWs) bands (ev): -19.8147 -19.8147 -6.5863 -6.5863 -4.8117 -4.8117 -4.3958 -4.3958 -0.7336 -0.7336 -0.5452 -0.5452 3.2107 3.2107 3.4074 3.4074 6.3160 6.3160 6.5349 6.5349 6.7316 6.7316 6.9711 6.9711 8.7560 8.7560 9.2595 9.2595 9.5858 9.5858 9.8851 9.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6452-0.2914 ( 3753 PWs) bands (ev): -19.8149 -19.8149 -6.5721 -6.5721 -4.7601 -4.7601 -4.4600 -4.4600 -1.1905 -1.1905 0.0812 0.0812 2.9619 2.9619 3.8939 3.8939 5.2267 5.2267 6.1381 6.1381 6.4090 6.4090 7.4815 7.4815 9.4346 9.4346 9.5403 9.5403 10.1775 10.1775 10.2767 10.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6452 0.0000 ( 3757 PWs) bands (ev): -19.8152 -19.8152 -6.5580 -6.5580 -4.6473 -4.6473 -4.5852 -4.5852 -1.3848 -1.3848 0.4598 0.4598 3.0715 3.0715 4.1026 4.1026 4.3430 4.3430 6.0362 6.0362 6.1224 6.1224 7.6692 7.6692 9.4766 9.4766 9.9573 9.9573 10.2378 10.2378 10.8623 10.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1359 0.1943 ( 3748 PWs) bands (ev): -19.8378 -19.8378 -6.4937 -6.4937 -4.6220 -4.6220 -4.3919 -4.3919 -2.2202 -2.2202 0.7026 0.7026 3.7254 3.7254 4.1404 4.1404 5.2750 5.2750 6.5110 6.5110 7.5162 7.5162 7.6324 7.6324 8.7299 8.7299 8.9454 8.9454 10.2446 10.2446 11.5307 11.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1359 0.4857 ( 3760 PWs) bands (ev): -19.8218 -19.8218 -6.5436 -6.5436 -4.6940 -4.6940 -4.4685 -4.4685 -1.6373 -1.6373 0.4214 0.4214 3.3093 3.3093 3.9007 3.9007 5.0450 5.0450 5.7686 5.7686 6.6875 6.6875 8.2494 8.2494 9.6053 9.6053 9.8563 9.8563 10.2024 10.2024 10.9773 10.9773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1359 0.7771 ( 3734 PWs) bands (ev): -19.8022 -19.8022 -6.5954 -6.5954 -4.7459 -4.7459 -4.5473 -4.5473 -0.7463 -0.7463 0.1357 0.1357 2.8549 2.8549 3.1497 3.1497 4.8246 4.8246 5.4705 5.4705 5.7666 5.7666 7.7541 7.7541 9.2177 9.2177 9.7906 9.7906 10.1942 10.1942 10.7407 10.7407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1359 1.0685 ( 3735 PWs) bands (ev): -19.7904 -19.7904 -6.6203 -6.6203 -4.7626 -4.7626 -4.5917 -4.5917 -0.0387 -0.0387 0.0893 0.0893 2.4234 2.4234 2.7033 2.7033 4.5216 4.5216 5.0578 5.0578 5.5281 5.5281 6.6394 6.6394 9.1523 9.1523 10.1251 10.1251 10.3321 10.3321 11.4013 11.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1359-0.9714 ( 3736 PWs) bands (ev): -19.7930 -19.7930 -6.6154 -6.6154 -4.7600 -4.7600 -4.5822 -4.5822 -0.1561 -0.1561 0.0275 0.0275 2.5651 2.5651 2.7674 2.7674 4.7471 4.7471 4.9531 4.9531 5.6021 5.6021 6.9340 6.9340 9.1971 9.1971 9.9461 9.9461 10.2705 10.2705 11.1550 11.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1359-0.6800 ( 3744 PWs) bands (ev): -19.8084 -19.8084 -6.5804 -6.5804 -4.7329 -4.7329 -4.5236 -4.5236 -1.0627 -1.0627 0.2194 0.2194 2.9828 2.9828 3.4382 3.4382 4.8506 4.8506 5.6862 5.6862 5.9790 5.9790 8.1117 8.1117 9.3148 9.3148 9.9364 9.9364 10.0840 10.0840 10.7512 10.7512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1359-0.3886 ( 3756 PWs) bands (ev): -19.8281 -19.8281 -6.5245 -6.5245 -4.6696 -4.6696 -4.4401 -4.4401 -1.8760 -1.8760 0.5270 0.5270 3.5076 3.5076 3.9690 3.9690 5.1910 5.1910 5.9119 5.9119 7.0492 7.0492 7.9661 7.9661 9.3796 9.3796 9.6085 9.6085 10.6935 10.6935 10.9513 10.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1359-0.0971 ( 3751 PWs) bands (ev): -19.8404 -19.8404 -6.4850 -6.4850 -4.6062 -4.6062 -4.3773 -4.3773 -2.3123 -2.3123 0.7536 0.7536 3.6898 3.6898 4.3866 4.3866 5.1244 5.1244 6.8858 6.8858 7.5087 7.5087 7.6669 7.6669 8.3503 8.3503 8.8336 8.8336 10.1747 10.1747 11.3450 11.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0791 0.3886 ( 3757 PWs) bands (ev): -19.8302 -19.8302 -6.5158 -6.5158 -4.6268 -4.6268 -4.4796 -4.4796 -1.9306 -1.9306 0.5851 0.5851 3.7325 3.7325 4.0232 4.0232 4.7199 4.7199 6.5911 6.5911 6.6208 6.6208 8.2943 8.2943 9.0191 9.0191 9.9313 9.9313 9.9709 9.9709 10.3942 10.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0791 0.6800 ( 3744 PWs) bands (ev): -19.8075 -19.8075 -6.5767 -6.5767 -4.6733 -4.6733 -4.5974 -4.5974 -1.1378 -1.1378 0.4881 0.4881 2.7369 2.7369 3.6223 3.6223 4.4842 4.4842 5.7029 5.7029 5.9434 5.9434 7.9031 7.9031 9.2924 9.2924 10.1391 10.1391 10.2570 10.2570 10.5876 10.5876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0791 0.9714 ( 3733 PWs) bands (ev): -19.7896 -19.7896 -6.6215 -6.6215 -4.7643 -4.7643 -4.5912 -4.5912 -0.2039 -0.2039 0.4160 0.4160 2.1818 2.1818 2.5874 2.5874 4.7507 4.7507 4.8992 4.8992 5.5665 5.5665 6.7877 6.7877 9.3866 9.3866 9.9300 9.9300 10.0919 10.0919 10.8696 10.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0791 1.2628 ( 3720 PWs) bands (ev): -19.7867 -19.7867 -6.6285 -6.6285 -4.7779 -4.7779 -4.5885 -4.5885 -0.0037 -0.0037 0.4483 0.4483 2.1015 2.1015 2.3204 2.3204 4.6008 4.6008 5.0561 5.0561 5.5122 5.5122 6.4426 6.4426 9.3788 9.3788 10.0421 10.0421 10.1925 10.1925 10.8862 10.8862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0791-0.7771 ( 3734 PWs) bands (ev): -19.8004 -19.8004 -6.5950 -6.5950 -4.7103 -4.7103 -4.5982 -4.5982 -0.8200 -0.8200 0.4517 0.4517 2.5003 2.5003 3.2836 3.2836 4.5560 4.5560 5.3844 5.3844 5.7828 5.7828 7.5863 7.5863 9.2383 9.2383 10.0209 10.0209 10.2051 10.2051 10.4976 10.4976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0791-0.4857 ( 3763 PWs) bands (ev): -19.8230 -19.8230 -6.5356 -6.5356 -4.6308 -4.6308 -4.5366 -4.5366 -1.7003 -1.7003 0.5584 0.5584 3.3566 3.3566 4.0189 4.0189 4.5702 4.5702 6.2746 6.2746 6.3600 6.3600 8.2904 8.2904 9.7239 9.7239 9.7970 9.7970 10.3725 10.3725 10.3928 10.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0791-0.1943 ( 3751 PWs) bands (ev): -19.8413 -19.8413 -6.4858 -6.4858 -4.6204 -4.6204 -4.3714 -4.3714 -2.2619 -2.2619 0.6144 0.6144 3.9258 3.9258 4.5648 4.5648 4.9951 4.9951 7.1480 7.1480 7.3046 7.3046 7.7263 7.7263 8.0292 8.0292 9.0082 9.0082 9.4729 9.4729 11.4420 11.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5560 0.5560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0791 0.0971 ( 3753 PWs) bands (ev): -19.8443 -19.8443 -6.4776 -6.4776 -4.6179 -4.6179 -4.3367 -4.3367 -2.3510 -2.3510 0.6192 0.6192 3.8896 3.8896 4.9417 4.9417 5.0835 5.0835 7.0474 7.0474 7.5433 7.5433 7.6522 7.6522 7.8895 7.8895 8.5713 8.5713 9.4144 9.4144 11.3632 11.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2942 0.5828 ( 3753 PWs) bands (ev): -19.8150 -19.8150 -6.5651 -6.5651 -4.7220 -4.7220 -4.5043 -4.5043 -1.2974 -1.2974 0.2786 0.2786 2.9681 2.9681 4.0601 4.0601 4.7452 4.7452 6.0501 6.0501 6.2934 6.2934 7.6038 7.6038 9.4389 9.4389 9.8215 9.8215 10.1765 10.1765 10.4404 10.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2942 0.8742 ( 3744 PWs) bands (ev): -19.7970 -19.7970 -6.6075 -6.6075 -4.7547 -4.7547 -4.5692 -4.5692 -0.3852 -0.3852 0.0058 0.0058 2.6567 2.6567 3.1288 3.1288 4.7261 4.7261 5.1050 5.1050 5.6224 5.6224 7.1821 7.1821 9.4462 9.4462 9.8987 9.8987 10.3357 10.3357 10.6511 10.6511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2942 1.1657 ( 3744 PWs) bands (ev): -19.7896 -19.7896 -6.6217 -6.6217 -4.7640 -4.7640 -4.5926 -4.5926 -0.1577 -0.1577 0.3314 0.3314 2.2454 2.2454 2.6286 2.6286 4.6671 4.6671 5.0437 5.0437 5.4019 5.4019 6.6856 6.6856 9.6404 9.6404 9.8841 9.8841 10.2185 10.2185 10.7867 10.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2942-0.2914 ( 3765 PWs) bands (ev): -19.8335 -19.8335 -6.5136 -6.5136 -4.6735 -4.6735 -4.4171 -4.4171 -1.9189 -1.9189 0.4160 0.4160 3.5198 3.5198 4.5270 4.5270 5.2939 5.2939 6.3683 6.3683 7.4025 7.4025 7.5275 7.5275 8.5195 8.5195 9.3858 9.3858 9.8762 9.8762 10.5547 10.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2942 0.0000 ( 3742 PWs) bands (ev): -19.8412 -19.8412 -6.4908 -6.4908 -4.6459 -4.6459 -4.3709 -4.3709 -2.1434 -2.1434 0.4112 0.4112 4.2772 4.2772 4.5950 4.5950 5.0179 5.0179 7.1194 7.1194 7.2410 7.2410 7.6285 7.6285 7.9536 7.9536 8.7862 8.7862 9.2562 9.2562 11.1846 11.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7811-0.3886 ( 3742 PWs) bands (ev): -19.8074 -19.8074 -6.5933 -6.5933 -4.7843 -4.7843 -4.4769 -4.4769 -0.5296 -0.5296 -0.4350 -0.4350 3.0682 3.0682 3.3987 3.3987 5.4235 5.4235 5.6187 5.6187 6.0188 6.0188 7.3519 7.3519 9.7022 9.7022 9.7866 9.7866 10.0507 10.0507 10.5629 10.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7811-0.0971 ( 3733 PWs) bands (ev): -19.8008 -19.8008 -6.5953 -6.5953 -4.7224 -4.7224 -4.5827 -4.5827 -0.7973 -0.7973 0.3550 0.3550 2.5913 2.5913 3.2899 3.2899 4.5971 4.5971 5.4053 5.4053 5.7732 5.7732 7.5895 7.5895 9.2523 9.2523 10.0274 10.0274 10.2300 10.2300 10.4880 10.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7811 0.1943 ( 3740 PWs) bands (ev): -19.8022 -19.8022 -6.5958 -6.5958 -4.7462 -4.7462 -4.5492 -4.5492 -0.7303 -0.7303 0.1167 0.1167 2.8060 2.8060 3.2921 3.2921 4.7417 4.7417 5.4586 5.4586 5.7760 5.7760 7.5629 7.5629 9.3535 9.3535 10.0324 10.0324 10.1821 10.1821 10.5331 10.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7811 0.4857 ( 3755 PWs) bands (ev): -19.8110 -19.8110 -6.5883 -6.5883 -4.7919 -4.7919 -4.4482 -4.4482 -0.7791 -0.7791 -0.3045 -0.3045 2.9604 2.9604 3.6265 3.6265 5.6217 5.6217 6.0279 6.0279 6.2388 6.2388 7.2475 7.2475 9.4762 9.4762 9.6204 9.6204 9.9967 9.9967 10.0916 10.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7811-1.5542 ( 3762 PWs) bands (ev): -19.8223 -19.8223 -6.5558 -6.5558 -4.7600 -4.7600 -4.4189 -4.4189 -1.4316 -1.4316 0.1748 0.1748 2.8064 2.8064 4.3270 4.3270 5.7879 5.7879 6.4354 6.4354 7.2985 7.2985 7.3677 7.3677 8.3062 8.3062 9.2207 9.2207 9.7978 9.7978 9.9539 9.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7811-1.2628 ( 3762 PWs) bands (ev): -19.8296 -19.8296 -6.5250 -6.5250 -4.6735 -4.6735 -4.4687 -4.4687 -1.7353 -1.7353 0.3345 0.3345 3.5307 3.5307 4.5510 4.5510 4.9074 4.9074 6.4631 6.4631 6.9934 6.9934 7.5940 7.5940 8.5280 8.5280 9.4054 9.4054 9.7919 9.7919 10.3843 10.3843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7811-0.9714 ( 3768 PWs) bands (ev): -19.8280 -19.8280 -6.5322 -6.5322 -4.7014 -4.7014 -4.4488 -4.4488 -1.6742 -1.6742 0.3157 0.3157 3.1901 3.1901 4.7312 4.7312 5.0804 5.0804 6.3945 6.3945 7.2220 7.2220 7.4938 7.4938 8.3507 8.3507 9.5337 9.5337 9.8865 9.8865 10.3013 10.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7811-0.6800 ( 3765 PWs) bands (ev): -19.8187 -19.8187 -6.5687 -6.5687 -4.7797 -4.7797 -4.4181 -4.4181 -1.2511 -1.2511 0.0376 0.0376 2.7841 2.7841 4.0971 4.0971 5.8146 5.8146 6.4946 6.4946 7.0434 7.0434 7.2712 7.2712 8.5853 8.5853 9.1398 9.1398 9.8056 9.8056 9.8404 9.8404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5661-0.1943 ( 3752 PWs) bands (ev): -19.8151 -19.8151 -6.5627 -6.5627 -4.7154 -4.7154 -4.4970 -4.4970 -1.3635 -1.3635 0.3165 0.3165 3.1323 3.1323 3.7110 3.7110 4.9258 4.9258 5.7212 5.7212 6.3281 6.3281 8.3174 8.3174 9.5133 9.5133 9.9940 9.9940 10.0619 10.0619 10.8374 10.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5661 0.0971 ( 3753 PWs) bands (ev): -19.8152 -19.8152 -6.5572 -6.5572 -4.6701 -4.6701 -4.5451 -4.5451 -1.4423 -1.4423 0.5027 0.5027 3.0307 3.0307 3.7287 3.7287 4.7052 4.7052 5.8169 5.8169 6.2465 6.2465 8.5043 8.5043 9.4322 9.4322 10.1470 10.1470 10.3134 10.3134 10.6024 10.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5661 0.3886 ( 3748 PWs) bands (ev): -19.8148 -19.8148 -6.5780 -6.5780 -4.7849 -4.7849 -4.4210 -4.4210 -1.0630 -1.0630 -0.1904 -0.1904 3.3681 3.3681 3.4823 3.4823 5.6918 5.6918 5.8348 5.8348 6.4485 6.4485 7.8224 7.8224 9.2512 9.2512 9.6384 9.6384 9.8648 9.8648 10.3897 10.3897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5661 0.6800 ( 3761 PWs) bands (ev): -19.8147 -19.8147 -6.5850 -6.5850 -4.8075 -4.8075 -4.4062 -4.4062 -0.8662 -0.8662 -0.3554 -0.3554 2.8529 2.8529 3.8099 3.8099 6.1059 6.1059 6.2950 6.2950 6.7407 6.7407 7.4751 7.4751 8.8835 8.8835 8.9438 8.9438 9.5231 9.5231 9.7996 9.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5661-1.3599 ( 3765 PWs) bands (ev): -19.8150 -19.8150 -6.5674 -6.5674 -4.7283 -4.7283 -4.5119 -4.5119 -1.2260 -1.2260 0.2392 0.2392 2.8174 2.8174 4.4572 4.4572 4.6931 4.6931 6.1831 6.1831 6.3484 6.3484 7.0214 7.0214 8.9061 8.9061 9.8276 9.8276 9.9990 9.9990 10.5270 10.5270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5661-1.0685 ( 3752 PWs) bands (ev): -19.8151 -19.8151 -6.5626 -6.5626 -4.6854 -4.6854 -4.5608 -4.5608 -1.2766 -1.2766 0.3226 0.3226 3.0201 3.0201 4.2203 4.2203 4.6867 4.6867 5.9804 5.9804 6.2877 6.2877 6.8826 6.8826 9.0567 9.0567 9.7819 9.7819 10.3583 10.3583 10.7392 10.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5661-0.7771 ( 3759 PWs) bands (ev): -19.8148 -19.8148 -6.5804 -6.5804 -4.7919 -4.7919 -4.4302 -4.4302 -1.0210 -1.0210 -0.1154 -0.1154 2.7315 2.7315 4.0004 4.0004 5.7121 5.7121 6.3753 6.3753 6.6117 6.6117 7.4005 7.4005 8.8266 8.8266 9.1278 9.1278 9.7781 9.7781 9.8804 9.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5661-0.4857 ( 3748 PWs) bands (ev): -19.8147 -19.8147 -6.5838 -6.5838 -4.8040 -4.8040 -4.4013 -4.4013 -0.8551 -0.8551 -0.4381 -0.4381 3.2584 3.2584 3.5113 3.5113 5.8986 5.8986 6.2701 6.2701 6.4794 6.4794 7.5939 7.5939 9.0698 9.0698 9.4034 9.4034 9.6233 9.6233 10.0191 10.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3510 0.0000 ( 3752 PWs) bands (ev): -19.8303 -19.8303 -6.5125 -6.5125 -4.6075 -4.6075 -4.4816 -4.4816 -2.0104 -2.0104 0.7103 0.7103 3.6959 3.6959 3.7953 3.7953 4.8331 4.8331 6.4031 6.4031 6.6450 6.6450 8.5890 8.5890 9.2265 9.2265 9.8255 9.8255 10.5764 10.5764 10.6998 10.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3510 0.2914 ( 3760 PWs) bands (ev): -19.8256 -19.8256 -6.5361 -6.5361 -4.7075 -4.7075 -4.4170 -4.4170 -1.7535 -1.7535 0.3754 0.3754 3.5012 3.5012 3.9031 3.9031 5.5608 5.5608 5.5876 5.5876 7.0946 7.0946 7.7128 7.7128 9.4913 9.4913 9.5218 9.5218 10.7697 10.7697 10.9668 10.9668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3510 0.5828 ( 3739 PWs) bands (ev): -19.8148 -19.8148 -6.5778 -6.5778 -4.7844 -4.7844 -4.4204 -4.4204 -1.0649 -1.0649 -0.1971 -0.1971 3.4068 3.4068 3.4780 3.4780 5.6339 5.6339 5.8051 5.8051 6.4378 6.4378 7.9286 7.9286 9.3759 9.3759 9.5102 9.5102 9.7977 9.7977 10.4314 10.4315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3510 0.8742 ( 3739 PWs) bands (ev): -19.8045 -19.8045 -6.5963 -6.5963 -4.7693 -4.7693 -4.5162 -4.5162 -0.5879 -0.5879 -0.1929 -0.1929 2.7773 2.7773 3.6618 3.6618 5.0620 5.0620 5.4016 5.4016 5.8608 5.8608 7.2175 7.2175 9.2961 9.2961 9.6269 9.6269 10.3259 10.3259 11.2307 11.2307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3510-1.1657 ( 3756 PWs) bands (ev): -19.8003 -19.8003 -6.5968 -6.5968 -4.7055 -4.7055 -4.6149 -4.6149 -0.7152 -0.7152 0.2610 0.2610 2.6873 2.6873 3.8692 3.8692 4.1412 4.1412 5.3708 5.3708 5.7926 5.7926 6.3783 6.3783 9.3898 9.3898 10.1551 10.1552 10.6959 10.6959 12.1057 12.1057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2718 0.3886 ( 3757 PWs) bands (ev): -19.8224 -19.8224 -6.5523 -6.5523 -4.7485 -4.7485 -4.4101 -4.4101 -1.5216 -1.5216 0.1799 0.1799 3.1873 3.1873 4.0134 4.0134 5.7976 5.7976 5.8193 5.8193 7.1113 7.1113 7.4774 7.4774 8.9845 8.9845 9.4770 9.4770 10.3422 10.3422 10.4159 10.4159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2718 0.6800 ( 3747 PWs) bands (ev): -19.8110 -19.8110 -6.5877 -6.5877 -4.7903 -4.7903 -4.4455 -4.4455 -0.7817 -0.7817 -0.3337 -0.3337 3.2729 3.2729 3.3267 3.3267 5.6197 5.6197 6.0229 6.0229 6.0620 6.0620 7.4658 7.4658 9.5108 9.5108 9.8151 9.8151 9.9594 9.9594 10.4627 10.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2718 0.9714 ( 3754 PWs) bands (ev): -19.8022 -19.8022 -6.5967 -6.5967 -4.7466 -4.7466 -4.5547 -4.5547 -0.6838 -0.6838 0.0681 0.0681 2.7275 2.7275 3.6130 3.6130 4.6211 4.6211 5.4136 5.4136 5.7706 5.7706 7.0922 7.0922 9.6060 9.6060 9.7541 9.7541 10.3488 10.3488 10.9952 10.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2718 1.2628 ( 3750 PWs) bands (ev): -19.8008 -19.8008 -6.5964 -6.5964 -4.7213 -4.7213 -4.5912 -4.5912 -0.7349 -0.7349 0.2532 0.2532 2.6456 2.6456 3.6584 3.6584 4.3714 4.3714 5.4307 5.4307 5.6309 5.6309 6.9575 6.9575 9.6155 9.6155 9.8835 9.8835 10.3034 10.3034 11.2240 11.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2718-0.7771 ( 3742 PWs) bands (ev): -19.8074 -19.8074 -6.5933 -6.5933 -4.7843 -4.7843 -4.4769 -4.4769 -0.5296 -0.5296 -0.4350 -0.4350 3.0680 3.0680 3.3989 3.3989 5.4235 5.4235 5.6188 5.6188 6.0189 6.0189 7.3518 7.3518 9.7020 9.7020 9.7865 9.7865 10.0507 10.0507 10.5630 10.5630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2718-0.4857 ( 3755 PWs) bands (ev): -19.8187 -19.8187 -6.5663 -6.5663 -4.7724 -4.7724 -4.4106 -4.4106 -1.3063 -1.3063 0.0028 0.0028 3.1766 3.1766 3.8107 3.8107 5.7907 5.7907 5.9474 5.9474 6.8608 6.8608 7.5340 7.5340 9.0091 9.0091 9.4914 9.4914 10.1025 10.1025 10.2801 10.2801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2718-0.1943 ( 3758 PWs) bands (ev): -19.8281 -19.8281 -6.5266 -6.5266 -4.6782 -4.6782 -4.4425 -4.4425 -1.8249 -1.8249 0.4726 0.4726 3.3920 3.3920 4.1820 4.1820 5.1362 5.1362 6.0659 6.0659 7.0873 7.0873 7.8447 7.8447 9.0959 9.0959 9.6502 9.6502 10.5330 10.5330 10.5948 10.5948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2718 0.0971 ( 3758 PWs) bands (ev): -19.8297 -19.8297 -6.5186 -6.5186 -4.6430 -4.6430 -4.4670 -4.4670 -1.9039 -1.9039 0.5564 0.5564 3.5858 3.5858 4.1227 4.1227 4.8315 4.8315 6.3195 6.3195 6.8797 6.8797 8.1323 8.1323 9.0837 9.0837 9.7850 9.7850 10.1821 10.1821 10.4837 10.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0568 0.5828 ( 3753 PWs) bands (ev): -19.8150 -19.8150 -6.5651 -6.5651 -4.7220 -4.7220 -4.5043 -4.5043 -1.2974 -1.2974 0.2786 0.2786 2.9681 2.9681 4.0601 4.0601 4.7452 4.7452 6.0501 6.0501 6.2934 6.2934 7.6038 7.6038 9.4389 9.4389 9.8215 9.8215 10.1765 10.1765 10.4404 10.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0568 0.8742 ( 3744 PWs) bands (ev): -19.7970 -19.7970 -6.6075 -6.6075 -4.7547 -4.7547 -4.5692 -4.5692 -0.3852 -0.3852 0.0058 0.0058 2.6567 2.6567 3.1288 3.1288 4.7261 4.7261 5.1050 5.1050 5.6224 5.6224 7.1821 7.1821 9.4462 9.4462 9.8987 9.8987 10.3357 10.3357 10.6511 10.6511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0568 1.1657 ( 3744 PWs) bands (ev): -19.7896 -19.7896 -6.6217 -6.6217 -4.7640 -4.7640 -4.5926 -4.5926 -0.1577 -0.1577 0.3314 0.3314 2.2454 2.2454 2.6286 2.6286 4.6671 4.6671 5.0437 5.0437 5.4019 5.4019 6.6856 6.6856 9.6404 9.6404 9.8841 9.8841 10.2185 10.2186 10.7867 10.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0568-0.2914 ( 3765 PWs) bands (ev): -19.8335 -19.8335 -6.5136 -6.5136 -4.6735 -4.6735 -4.4171 -4.4171 -1.9189 -1.9189 0.4160 0.4160 3.5198 3.5198 4.5270 4.5270 5.2939 5.2939 6.3683 6.3683 7.4025 7.4025 7.5275 7.5275 8.5195 8.5195 9.3858 9.3858 9.8762 9.8762 10.5547 10.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0568 0.0000 ( 3742 PWs) bands (ev): -19.8412 -19.8412 -6.4908 -6.4908 -4.6459 -4.6459 -4.3709 -4.3709 -2.1434 -2.1434 0.4112 0.4112 4.2772 4.2772 4.5950 4.5950 5.0179 5.0179 7.1194 7.1194 7.2410 7.2410 7.6285 7.6285 7.9536 7.9536 8.7862 8.7862 9.2562 9.2562 11.1846 11.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1583 0.7771 ( 3748 PWs) bands (ev): -19.8003 -19.8003 -6.5962 -6.5962 -4.7076 -4.7076 -4.6089 -4.6089 -0.7521 -0.7521 0.3216 0.3216 2.6208 2.6208 3.6603 3.6603 4.2940 4.2940 5.5047 5.5047 5.5151 5.5151 6.9029 6.9029 9.6107 9.6107 10.0323 10.0323 10.1942 10.1942 11.3387 11.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1583 1.0685 ( 3739 PWs) bands (ev): -19.7867 -19.7867 -6.6285 -6.6285 -4.7777 -4.7777 -4.5892 -4.5892 0.0476 0.0476 0.3649 0.3649 2.2336 2.2336 2.2558 2.2558 4.5518 4.5518 5.1691 5.1691 5.3941 5.3941 6.4082 6.4082 9.3399 9.3399 10.0768 10.0768 10.3733 10.3733 10.8615 10.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1583 1.3599 ( 3745 PWs) bands (ev): -19.7896 -19.7896 -6.6218 -6.6218 -4.7636 -4.7636 -4.5939 -4.5939 -0.1004 -0.1004 0.2410 0.2410 2.3149 2.3149 2.6612 2.6612 4.5438 4.5438 5.2336 5.2336 5.2670 5.2670 6.6126 6.6126 9.3505 9.3505 10.1142 10.1142 10.3492 10.3492 11.0384 11.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1583 1.6513 ( 3750 PWs) bands (ev): -19.8075 -19.8075 -6.5788 -6.5788 -4.6710 -4.6710 -4.6123 -4.6123 -1.0609 -1.0609 0.3717 0.3717 2.8483 2.8483 4.0647 4.0647 4.2201 4.2201 5.7078 5.7078 5.8343 5.8343 7.0333 7.0333 9.4732 9.4732 10.0296 10.0296 10.2545 10.2545 11.5024 11.5024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1583-0.3886 ( 3754 PWs) bands (ev): -19.8301 -19.8301 -6.5224 -6.5224 -4.6615 -4.6615 -4.4779 -4.4779 -1.7557 -1.7557 0.3388 0.3388 3.8090 3.8090 4.2262 4.2262 4.9511 4.9511 6.5324 6.5324 6.8574 6.8574 7.6298 7.6298 8.7017 8.7017 9.1366 9.1366 10.0130 10.0130 10.1888 10.1888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1583-0.0971 ( 3752 PWs) bands (ev): -19.8442 -19.8442 -6.4889 -6.4889 -4.6713 -4.6713 -4.3373 -4.3373 -2.0801 -2.0801 0.1650 0.1650 4.7736 4.7736 5.0148 5.0148 5.1936 5.1936 6.8433 6.8433 7.1170 7.1170 7.5630 7.5630 7.7437 7.7437 8.0350 8.0350 9.2475 9.2475 11.1499 11.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4497 0.4497 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1583 0.1943 ( 3754 PWs) bands (ev): -19.8412 -19.8412 -6.4959 -6.4959 -4.6697 -4.6697 -4.3706 -4.3706 -2.0141 -2.0141 0.2114 0.2114 4.6012 4.6012 4.6273 4.6273 5.1506 5.1506 7.0658 7.0658 7.1206 7.1206 7.5043 7.5043 7.8700 7.8700 8.2527 8.2527 9.5705 9.5705 10.9702 10.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1583 0.4857 ( 3752 PWs) bands (ev): -19.8229 -19.8229 -6.5404 -6.5404 -4.6553 -4.6553 -4.5375 -4.5375 -1.5649 -1.5649 0.3834 0.3834 3.4452 3.4452 4.1154 4.1154 4.7713 4.7713 6.2247 6.2247 6.5899 6.5899 7.4062 7.4062 9.3074 9.3074 9.3407 9.3407 10.0486 10.0486 10.4551 10.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9170-0.1943 ( 3736 PWs) bands (ev): -19.7930 -19.7930 -6.6154 -6.6154 -4.7600 -4.7600 -4.5822 -4.5822 -0.1562 -0.1562 0.0276 0.0276 2.5653 2.5653 2.7671 2.7671 4.7469 4.7469 4.9535 4.9535 5.6017 5.6017 6.9341 6.9341 9.1973 9.1973 9.9463 9.9463 10.2702 10.2702 11.1549 11.1549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9170 0.0971 ( 3723 PWs) bands (ev): -19.7905 -19.7905 -6.6199 -6.6199 -4.7634 -4.7634 -4.5883 -4.5883 -0.2135 -0.2135 0.3371 0.3371 2.3066 2.3066 2.5736 2.5736 4.7650 4.7650 4.8718 4.8718 5.6504 5.6504 6.9369 6.9369 9.0158 9.0158 10.0077 10.0077 10.1229 10.1229 11.0777 11.0777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9170 0.3886 ( 3751 PWs) bands (ev): -19.8022 -19.8022 -6.5970 -6.5970 -4.7467 -4.7467 -4.5568 -4.5568 -0.6657 -0.6657 0.0512 0.0512 2.7009 2.7009 3.7224 3.7224 4.6110 4.6110 5.3744 5.3744 5.8054 5.8054 6.8936 6.8936 9.4316 9.4316 9.8136 9.8136 10.4734 10.4734 11.3832 11.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9170 0.6800 ( 3764 PWs) bands (ev): -19.8217 -19.8217 -6.5506 -6.5506 -4.7189 -4.7189 -4.4825 -4.4825 -1.4415 -1.4415 0.2728 0.2728 2.9321 2.9321 4.7316 4.7316 4.8564 4.8564 6.4160 6.4160 6.8027 6.8027 7.2007 7.2007 8.5775 8.5775 9.4835 9.4835 9.8370 9.8370 10.3702 10.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9170-1.3599 ( 3773 PWs) bands (ev): -19.8376 -19.8376 -6.5089 -6.5089 -4.6934 -4.6934 -4.3943 -4.3943 -1.8369 -1.8369 0.1317 0.1317 3.7912 3.7912 5.3523 5.3523 5.3879 5.3879 6.4567 6.4567 7.1811 7.1811 7.5791 7.5791 7.6679 7.6679 8.7277 8.7277 9.8365 9.8365 10.3586 10.3586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.9170-1.0685 ( 3765 PWs) bands (ev): -19.8402 -19.8402 -6.5020 -6.5020 -4.6882 -4.6882 -4.3768 -4.3768 -1.8913 -1.8913 0.0808 0.0808 4.2240 4.2240 5.1282 5.1282 5.4853 5.4853 6.5734 6.5734 7.1601 7.1601 7.4217 7.4217 7.7527 7.7527 8.2416 8.2416 9.9072 9.9072 10.5676 10.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.9170-0.7771 ( 3767 PWs) bands (ev): -19.8280 -19.8280 -6.5342 -6.5342 -4.7097 -4.7097 -4.4510 -4.4510 -1.6139 -1.6139 0.2538 0.2538 3.1297 3.1297 4.9740 4.9740 5.0783 5.0783 6.5056 6.5056 7.1311 7.1311 7.4724 7.4724 8.0938 8.0938 9.4342 9.4342 9.7241 9.7241 10.1817 10.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9170-0.4857 ( 3753 PWs) bands (ev): -19.8084 -19.8084 -6.5833 -6.5833 -4.7377 -4.7377 -4.5369 -4.5369 -0.9667 -0.9667 0.1583 0.1583 2.7534 2.7534 4.1328 4.1328 4.6057 4.6057 5.7554 5.7554 6.0417 6.0417 6.9228 6.9228 9.1846 9.1846 9.8559 9.8559 10.4643 10.4643 10.8252 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7020-0.0000 ( 3720 PWs) bands (ev): -19.8004 -19.8004 -6.5944 -6.5944 -4.7111 -4.7111 -4.5934 -4.5934 -0.8517 -0.8517 0.5237 0.5237 2.4448 2.4448 3.0979 3.0979 4.6907 4.6907 5.3839 5.3839 5.9198 5.9198 7.9695 7.9695 8.8577 8.8577 9.8088 9.8088 10.2268 10.2268 10.4854 10.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7020 0.2914 ( 3748 PWs) bands (ev): -19.8045 -19.8045 -6.5952 -6.5952 -4.7679 -4.7679 -4.5107 -4.5107 -0.6333 -0.6333 -0.1738 -0.1738 3.0371 3.0371 3.2447 3.2447 5.1121 5.1121 5.5376 5.5376 5.7173 5.7173 7.7266 7.7266 9.3049 9.3049 9.6056 9.6056 10.1314 10.1314 11.2116 11.2116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7020 0.5828 ( 3762 PWs) bands (ev): -19.8148 -19.8148 -6.5806 -6.5806 -4.7924 -4.7924 -4.4311 -4.4311 -1.0165 -1.0165 -0.1105 -0.1105 2.6905 2.6905 4.0567 4.0567 5.7018 5.7018 6.3288 6.3288 6.6245 6.6245 7.5475 7.5475 8.6586 8.6586 9.0692 9.0692 9.7435 9.7435 9.9864 9.9864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7020 0.8742 ( 3757 PWs) bands (ev): -19.8255 -19.8255 -6.5453 -6.5453 -4.7409 -4.7409 -4.4343 -4.4343 -1.5057 -1.5057 0.2240 0.2240 2.8125 2.8125 4.7864 4.7864 5.5277 5.5277 6.5974 6.5974 7.3702 7.3702 7.5368 7.5368 7.8514 7.8514 9.0479 9.0479 9.8744 9.8744 10.0208 10.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7020-1.1657 ( 3762 PWs) bands (ev): -19.8301 -19.8301 -6.5257 -6.5257 -4.6775 -4.6775 -4.4778 -4.4778 -1.6574 -1.6574 0.2117 0.2117 3.8492 3.8492 4.1705 4.1705 5.5062 5.5062 6.4919 6.4919 6.5008 6.5008 7.5073 7.5073 8.5657 8.5657 8.8351 8.8351 10.0812 10.0812 10.2830 10.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4869 0.1943 ( 3752 PWs) bands (ev): -19.8151 -19.8151 -6.5627 -6.5627 -4.7154 -4.7154 -4.4970 -4.4970 -1.3635 -1.3635 0.3165 0.3165 3.1323 3.1323 3.7110 3.7110 4.9258 4.9258 5.7212 5.7212 6.3281 6.3281 8.3174 8.3174 9.5133 9.5133 9.9940 9.9940 10.0619 10.0619 10.8377 10.8378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4869 0.4857 ( 3748 PWs) bands (ev): -19.8147 -19.8147 -6.5838 -6.5838 -4.8040 -4.8040 -4.4013 -4.4013 -0.8551 -0.8551 -0.4381 -0.4381 3.2584 3.2584 3.5113 3.5113 5.8986 5.8986 6.2701 6.2701 6.4794 6.4794 7.5939 7.5939 9.0698 9.0698 9.4034 9.4034 9.6233 9.6233 10.0191 10.0191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4869 0.7771 ( 3759 PWs) bands (ev): -19.8148 -19.8148 -6.5804 -6.5804 -4.7919 -4.7919 -4.4302 -4.4302 -1.0210 -1.0210 -0.1154 -0.1154 2.7315 2.7315 4.0004 4.0004 5.7121 5.7121 6.3753 6.3753 6.6117 6.6117 7.4005 7.4005 8.8266 8.8266 9.1278 9.1278 9.7781 9.7781 9.8804 9.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4869 1.0685 ( 3752 PWs) bands (ev): -19.8151 -19.8151 -6.5626 -6.5626 -4.6854 -4.6854 -4.5608 -4.5608 -1.2766 -1.2766 0.3226 0.3226 3.0201 3.0201 4.2203 4.2203 4.6867 4.6867 5.9804 5.9804 6.2877 6.2877 6.8826 6.8826 9.0567 9.0567 9.7819 9.7819 10.3583 10.3583 10.7391 10.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4869-0.9714 ( 3765 PWs) bands (ev): -19.8150 -19.8150 -6.5674 -6.5674 -4.7283 -4.7283 -4.5119 -4.5119 -1.2260 -1.2260 0.2392 0.2392 2.8174 2.8174 4.4572 4.4572 4.6931 4.6931 6.1831 6.1831 6.3484 6.3484 7.0214 7.0214 8.9061 8.9061 9.8276 9.8276 9.9990 9.9990 10.5270 10.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4869-0.6800 ( 3761 PWs) bands (ev): -19.8147 -19.8147 -6.5850 -6.5850 -4.8075 -4.8075 -4.4062 -4.4062 -0.8662 -0.8662 -0.3554 -0.3554 2.8529 2.8529 3.8099 3.8099 6.1059 6.1059 6.2950 6.2950 6.7407 6.7407 7.4751 7.4751 8.8835 8.8835 8.9438 8.9438 9.5231 9.5231 9.7996 9.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4869-0.3886 ( 3748 PWs) bands (ev): -19.8148 -19.8148 -6.5780 -6.5780 -4.7849 -4.7849 -4.4210 -4.4210 -1.0630 -1.0630 -0.1904 -0.1904 3.3681 3.3681 3.4823 3.4823 5.6918 5.6918 5.8348 5.8348 6.4485 6.4485 7.8224 7.8224 9.2512 9.2512 9.6384 9.6384 9.8648 9.8648 10.3897 10.3897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4869-0.0971 ( 3753 PWs) bands (ev): -19.8152 -19.8152 -6.5572 -6.5572 -4.6701 -4.6701 -4.5451 -4.5451 -1.4423 -1.4423 0.5027 0.5027 3.0307 3.0307 3.7287 3.7287 4.7052 4.7052 5.8169 5.8169 6.2465 6.2465 8.5043 8.5043 9.4322 9.4322 10.1470 10.1470 10.3134 10.3134 10.6024 10.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4078-0.5828 ( 3758 PWs) bands (ev): -19.8147 -19.8147 -6.5863 -6.5863 -4.8117 -4.8117 -4.3958 -4.3958 -0.7336 -0.7336 -0.5452 -0.5452 3.2107 3.2107 3.4074 3.4074 6.3160 6.3160 6.5349 6.5349 6.7316 6.7316 6.9711 6.9711 8.7560 8.7560 9.2595 9.2595 9.5858 9.5858 9.8851 9.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4078-0.2914 ( 3753 PWs) bands (ev): -19.8149 -19.8149 -6.5721 -6.5721 -4.7601 -4.7601 -4.4600 -4.4600 -1.1905 -1.1905 0.0812 0.0812 2.9619 2.9619 3.8939 3.8939 5.2267 5.2267 6.1381 6.1381 6.4090 6.4090 7.4815 7.4815 9.4346 9.4346 9.5403 9.5403 10.1775 10.1775 10.2767 10.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4078 0.0000 ( 3757 PWs) bands (ev): -19.8152 -19.8152 -6.5580 -6.5580 -4.6473 -4.6473 -4.5852 -4.5852 -1.3848 -1.3848 0.4598 0.4598 3.0715 3.0715 4.1026 4.1026 4.3430 4.3430 6.0362 6.0362 6.1224 6.1224 7.6692 7.6692 9.4766 9.4766 9.9573 9.9573 10.2378 10.2378 10.8623 10.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228-0.3886 ( 3742 PWs) bands (ev): -19.8074 -19.8074 -6.5933 -6.5933 -4.7843 -4.7843 -4.4769 -4.4769 -0.5296 -0.5296 -0.4350 -0.4350 3.0682 3.0682 3.3987 3.3987 5.4235 5.4235 5.6187 5.6187 6.0188 6.0188 7.3519 7.3519 9.7022 9.7022 9.7866 9.7866 10.0507 10.0507 10.5629 10.5629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228-0.0971 ( 3733 PWs) bands (ev): -19.8008 -19.8008 -6.5953 -6.5953 -4.7224 -4.7224 -4.5827 -4.5827 -0.7973 -0.7973 0.3550 0.3550 2.5913 2.5913 3.2899 3.2899 4.5971 4.5971 5.4053 5.4053 5.7732 5.7732 7.5895 7.5895 9.2523 9.2523 10.0274 10.0274 10.2300 10.2300 10.4880 10.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228 0.1943 ( 3740 PWs) bands (ev): -19.8022 -19.8022 -6.5958 -6.5958 -4.7462 -4.7462 -4.5492 -4.5492 -0.7303 -0.7303 0.1167 0.1167 2.8060 2.8060 3.2921 3.2921 4.7417 4.7417 5.4586 5.4586 5.7760 5.7760 7.5629 7.5629 9.3535 9.3535 10.0324 10.0324 10.1821 10.1821 10.5331 10.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228 0.4857 ( 3755 PWs) bands (ev): -19.8110 -19.8110 -6.5883 -6.5883 -4.7919 -4.7919 -4.4482 -4.4482 -0.7791 -0.7791 -0.3045 -0.3045 2.9604 2.9604 3.6265 3.6265 5.6217 5.6217 6.0279 6.0279 6.2388 6.2388 7.2475 7.2475 9.4762 9.4762 9.6204 9.6204 9.9967 9.9967 10.0916 10.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228-1.5542 ( 3762 PWs) bands (ev): -19.8223 -19.8223 -6.5558 -6.5558 -4.7600 -4.7600 -4.4189 -4.4189 -1.4316 -1.4316 0.1748 0.1748 2.8064 2.8064 4.3270 4.3270 5.7879 5.7879 6.4354 6.4354 7.2985 7.2985 7.3677 7.3677 8.3062 8.3062 9.2207 9.2207 9.7978 9.7978 9.9539 9.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228-1.2628 ( 3762 PWs) bands (ev): -19.8296 -19.8296 -6.5250 -6.5250 -4.6735 -4.6735 -4.4687 -4.4687 -1.7353 -1.7353 0.3345 0.3345 3.5307 3.5307 4.5510 4.5510 4.9074 4.9074 6.4631 6.4631 6.9934 6.9934 7.5940 7.5940 8.5280 8.5280 9.4054 9.4054 9.7919 9.7919 10.3843 10.3843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228-0.9714 ( 3768 PWs) bands (ev): -19.8280 -19.8280 -6.5322 -6.5322 -4.7014 -4.7014 -4.4488 -4.4488 -1.6742 -1.6742 0.3157 0.3157 3.1901 3.1901 4.7312 4.7312 5.0804 5.0804 6.3945 6.3945 7.2220 7.2220 7.4938 7.4938 8.3507 8.3507 9.5337 9.5337 9.8865 9.8865 10.3013 10.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6228-0.6800 ( 3765 PWs) bands (ev): -19.8187 -19.8187 -6.5687 -6.5687 -4.7797 -4.7797 -4.4181 -4.4181 -1.2511 -1.2511 0.0376 0.0376 2.7841 2.7841 4.0971 4.0971 5.8146 5.8146 6.4946 6.4946 7.0434 7.0434 7.2712 7.2712 8.5853 8.5853 9.1398 9.1398 9.8056 9.8056 9.8404 9.8404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8379-0.1943 ( 3736 PWs) bands (ev): -19.7930 -19.7930 -6.6154 -6.6154 -4.7600 -4.7600 -4.5822 -4.5822 -0.1562 -0.1562 0.0276 0.0276 2.5653 2.5653 2.7671 2.7671 4.7469 4.7469 4.9535 4.9535 5.6017 5.6017 6.9341 6.9341 9.1973 9.1973 9.9463 9.9463 10.2702 10.2702 11.1549 11.1549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8379 0.0971 ( 3723 PWs) bands (ev): -19.7905 -19.7905 -6.6199 -6.6199 -4.7634 -4.7634 -4.5883 -4.5883 -0.2135 -0.2135 0.3371 0.3371 2.3066 2.3066 2.5736 2.5736 4.7650 4.7650 4.8718 4.8718 5.6504 5.6504 6.9369 6.9369 9.0158 9.0158 10.0077 10.0077 10.1229 10.1229 11.0777 11.0777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8379 0.3886 ( 3751 PWs) bands (ev): -19.8022 -19.8022 -6.5970 -6.5970 -4.7467 -4.7467 -4.5568 -4.5568 -0.6657 -0.6657 0.0512 0.0512 2.7009 2.7009 3.7224 3.7224 4.6110 4.6110 5.3744 5.3744 5.8054 5.8054 6.8936 6.8936 9.4316 9.4316 9.8136 9.8136 10.4734 10.4734 11.3832 11.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8379 0.6800 ( 3764 PWs) bands (ev): -19.8217 -19.8217 -6.5506 -6.5506 -4.7189 -4.7189 -4.4825 -4.4825 -1.4415 -1.4415 0.2728 0.2728 2.9321 2.9321 4.7316 4.7316 4.8564 4.8564 6.4160 6.4160 6.8027 6.8027 7.2007 7.2007 8.5775 8.5775 9.4835 9.4835 9.8370 9.8370 10.3702 10.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8379-1.3599 ( 3773 PWs) bands (ev): -19.8376 -19.8376 -6.5089 -6.5089 -4.6934 -4.6934 -4.3943 -4.3943 -1.8369 -1.8369 0.1317 0.1317 3.7912 3.7912 5.3523 5.3523 5.3879 5.3879 6.4567 6.4567 7.1811 7.1811 7.5791 7.5791 7.6679 7.6679 8.7277 8.7277 9.8365 9.8365 10.3586 10.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8379-1.0685 ( 3765 PWs) bands (ev): -19.8402 -19.8402 -6.5020 -6.5020 -4.6882 -4.6882 -4.3768 -4.3768 -1.8913 -1.8913 0.0808 0.0808 4.2240 4.2240 5.1282 5.1282 5.4853 5.4853 6.5734 6.5734 7.1601 7.1601 7.4217 7.4217 7.7527 7.7527 8.2416 8.2416 9.9072 9.9072 10.5676 10.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8379-0.7771 ( 3767 PWs) bands (ev): -19.8280 -19.8280 -6.5342 -6.5342 -4.7097 -4.7097 -4.4510 -4.4510 -1.6139 -1.6139 0.2538 0.2538 3.1297 3.1297 4.9740 4.9740 5.0783 5.0783 6.5056 6.5056 7.1311 7.1311 7.4724 7.4724 8.0938 8.0938 9.4342 9.4342 9.7241 9.7241 10.1816 10.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8379-0.4857 ( 3753 PWs) bands (ev): -19.8084 -19.8084 -6.5833 -6.5833 -4.7377 -4.7377 -4.5369 -4.5369 -0.9667 -0.9667 0.1583 0.1583 2.7534 2.7534 4.1328 4.1328 4.6057 4.6057 5.7554 5.7554 6.0417 6.0417 6.9228 6.9228 9.1846 9.1846 9.8559 9.8559 10.4643 10.4643 10.8252 10.8252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2374-1.1657 ( 3708 PWs) bands (ev): -19.7857 -19.7857 -6.6308 -6.6308 -4.7824 -4.7824 -4.5875 -4.5875 0.0464 0.0464 0.5003 0.5003 2.0127 2.0127 2.2900 2.2900 4.4539 4.4539 4.9773 4.9773 5.6696 5.6696 6.5744 6.5744 8.7124 8.7124 9.8603 9.8603 10.5417 10.5417 11.6332 11.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2374-0.8742 ( 3730 PWs) bands (ev): -19.7942 -19.7942 -6.6112 -6.6112 -4.7390 -4.7390 -4.6042 -4.6042 -0.3704 -0.3704 0.1861 0.1861 2.5143 2.5143 3.2642 3.2642 4.2908 4.2908 5.1998 5.1998 5.6380 5.6380 6.4030 6.4030 9.3082 9.3082 10.2963 10.2963 10.4653 10.4653 11.8705 11.8706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2374-0.5828 ( 3770 PWs) bands (ev): -19.8151 -19.8151 -6.5613 -6.5613 -4.6570 -4.6570 -4.5938 -4.5938 -1.2784 -1.2784 0.3312 0.3312 3.1786 3.1786 3.9549 3.9549 4.9206 4.9206 5.8524 5.8524 6.2695 6.2695 6.6904 6.6904 9.0849 9.0849 9.6560 9.6560 10.7060 10.7060 10.9307 10.9307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2374-0.2914 ( 3764 PWs) bands (ev): -19.8363 -19.8363 -6.5115 -6.5115 -4.6863 -4.6863 -4.4195 -4.4195 -1.7822 -1.7822 0.1063 0.1063 4.2433 4.2433 4.4297 4.4297 5.7150 5.7150 6.4352 6.4352 6.8505 6.8505 7.7624 7.7624 7.9167 7.9167 8.4309 8.4309 10.1915 10.1915 10.2647 10.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2374-2.3313 ( 3762 PWs) bands (ev): -19.8452 -19.8452 -6.4924 -6.4924 -4.6967 -4.6967 -4.3261 -4.3261 -1.9349 -1.9349 -0.0920 -0.0920 5.2404 5.2404 5.2689 5.2689 6.0109 6.0109 6.1304 6.1304 6.5378 6.5378 7.4320 7.4320 7.5925 7.5925 7.6191 7.6191 10.0084 10.0084 10.1598 10.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0323 ev ! total energy = -95.82118024 Ry Harris-Foulkes estimate = -95.82118024 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.39556477 Ry hartree contribution = 7.42856356 Ry xc contribution = -37.78754416 Ry ewald contribution = -71.85774002 Ry smearing contrib. (-TS) = -0.00002439 Ry convergence has been achieved in 9 iterations Writing output data file BaxAlSix2.save init_run : 5.52s CPU 5.64s WALL ( 1 calls) electrons : 151.83s CPU 153.71s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 5.24s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 125.82s CPU 127.53s WALL ( 10 calls) sum_band : 25.14s CPU 25.27s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.84s CPU 0.85s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.34s WALL ( 2772 calls) cegterg : 118.90s CPU 119.88s WALL ( 1320 calls) Called by sum_band: sum_band:bec : 6.66s CPU 6.73s WALL ( 1320 calls) addusdens : 0.40s CPU 0.41s WALL ( 10 calls) Called by *egterg: h_psi : 97.00s CPU 97.83s WALL ( 5677 calls) s_psi : 4.33s CPU 4.39s WALL ( 5677 calls) g_psi : 0.10s CPU 0.10s WALL ( 4225 calls) cdiaghg : 16.66s CPU 16.93s WALL ( 5413 calls) cegterg:over : 1.70s CPU 1.65s WALL ( 4225 calls) cegterg:upda : 1.56s CPU 1.54s WALL ( 4225 calls) cegterg:last : 0.58s CPU 0.51s WALL ( 1323 calls) cdiaghg:chol : 1.06s CPU 1.04s WALL ( 5413 calls) cdiaghg:inve : 0.36s CPU 0.34s WALL ( 5413 calls) cdiaghg:para : 1.06s CPU 1.07s WALL ( 10826 calls) Called by h_psi: h_psi:vloc : 87.98s CPU 88.87s WALL ( 5677 calls) h_psi:vnl : 8.93s CPU 8.85s WALL ( 5677 calls) add_vuspsi : 4.73s CPU 4.52s WALL ( 5677 calls) General routines calbec : 5.43s CPU 5.54s WALL ( 6997 calls) fft : 0.12s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 98.92s CPU 99.68s WALL ( 560968 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 31.44s CPU 31.69s WALL ( 561352 calls) PWSCF : 2m43.39s CPU 2m48.62s WALL This run was terminated on: 18:28:26 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=