Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:28: 4 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 81 55 18 1564 857 173 Max 82 56 19 1566 875 175 Sum 2949 1995 679 56361 31169 6279 bravais-lattice index = 14 lattice parameter (alat) = 13.6296 a.u. unit-cell volume = 737.0477 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 13.629581 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.841314 celldm(5)= -0.841314 celldm(6)= 0.682628 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.682628 0.730766 0.000000 ) a(3) = ( -0.841314 -0.365383 0.398354 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.934126 1.255164 ) b(2) = ( 0.000000 1.368426 1.255164 ) b(3) = ( 0.000000 0.000000 2.510328 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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. # 2 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 Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.8413138 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3653832 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.3413138 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3653832 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 0.3137910), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.6275820), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.9413730), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.2551640), wk = 0.0034722 k( 6) = ( 0.0000000 0.2280711 0.2091940), wk = 0.0069444 k( 7) = ( 0.0000000 0.2280711 0.5229850), wk = 0.0069444 k( 8) = ( 0.0000000 0.2280711 0.8367760), wk = 0.0069444 k( 9) = ( 0.0000000 0.2280711 1.1505670), wk = 0.0069444 k( 10) = ( 0.0000000 0.2280711 -1.0459700), wk = 0.0069444 k( 11) = ( 0.0000000 0.2280711 -0.7321790), wk = 0.0069444 k( 12) = ( 0.0000000 0.2280711 -0.4183880), wk = 0.0069444 k( 13) = ( 0.0000000 0.2280711 -0.1045970), wk = 0.0069444 k( 14) = ( 0.0000000 0.4561421 0.4183880), wk = 0.0069444 k( 15) = ( 0.0000000 0.4561421 0.7321790), wk = 0.0069444 k( 16) = ( 0.0000000 0.4561421 1.0459700), wk = 0.0069444 k( 17) = ( 0.0000000 0.4561421 1.3597610), wk = 0.0069444 k( 18) = ( 0.0000000 0.4561421 -0.8367760), wk = 0.0069444 k( 19) = ( 0.0000000 0.4561421 -0.5229850), wk = 0.0069444 k( 20) = ( 0.0000000 0.4561421 -0.2091940), wk = 0.0069444 k( 21) = ( 0.0000000 0.4561421 0.1045970), wk = 0.0069444 k( 22) = ( 0.0000000 -0.6842132 -0.6275820), wk = 0.0069444 k( 23) = ( 0.0000000 -0.6842132 -0.3137910), wk = 0.0138889 k( 24) = ( 0.0000000 -0.6842132 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1556876 0.2091940), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1556876 0.5229850), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1556876 0.8367760), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1556876 1.1505670), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1556876 -1.0459700), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1556876 -0.7321790), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1556876 -0.4183880), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1556876 -0.1045970), wk = 0.0069444 k( 33) = ( 0.1666667 0.0723834 0.4183880), wk = 0.0069444 k( 34) = ( 0.1666667 0.0723834 0.7321790), wk = 0.0069444 k( 35) = ( 0.1666667 0.0723834 1.0459700), wk = 0.0069444 k( 36) = ( 0.1666667 0.0723834 1.3597610), wk = 0.0069444 k( 37) = ( 0.1666667 0.0723834 -0.8367760), wk = 0.0069444 k( 38) = ( 0.1666667 0.0723834 -0.5229850), wk = 0.0069444 k( 39) = ( 0.1666667 0.0723834 -0.2091940), wk = 0.0069444 k( 40) = ( 0.1666667 0.0723834 0.1045970), wk = 0.0069444 k( 41) = ( 0.1666667 0.3004545 0.6275820), wk = 0.0138889 k( 42) = ( 0.1666667 0.3004545 0.9413730), wk = 0.0138889 k( 43) = ( 0.1666667 0.3004545 1.2551640), wk = 0.0069444 k( 44) = ( 0.1666667 0.3004545 -0.3137910), wk = 0.0138889 k( 45) = ( 0.1666667 0.3004545 -0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.8399008 -0.4183880), wk = 0.0069444 k( 47) = ( 0.1666667 -0.8399008 -0.1045970), wk = 0.0069444 k( 48) = ( 0.1666667 -0.8399008 0.2091940), wk = 0.0069444 k( 49) = ( 0.1666667 -0.8399008 0.5229850), wk = 0.0069444 k( 50) = ( 0.1666667 -0.8399008 -1.6735520), wk = 0.0069444 k( 51) = ( 0.1666667 -0.8399008 -1.3597610), wk = 0.0069444 k( 52) = ( 0.1666667 -0.8399008 -1.0459700), wk = 0.0069444 k( 53) = ( 0.1666667 -0.8399008 -0.7321790), wk = 0.0069444 k( 54) = ( 0.1666667 -0.6118298 -0.2091940), wk = 0.0069444 k( 55) = ( 0.1666667 -0.6118298 0.1045970), wk = 0.0069444 k( 56) = ( 0.1666667 -0.6118298 0.4183880), wk = 0.0069444 k( 57) = ( 0.1666667 -0.6118298 0.7321790), wk = 0.0069444 k( 58) = ( 0.1666667 -0.6118298 -1.4643580), wk = 0.0069444 k( 59) = ( 0.1666667 -0.6118298 -1.1505670), wk = 0.0069444 k( 60) = ( 0.1666667 -0.6118298 -0.8367760), wk = 0.0069444 k( 61) = ( 0.1666667 -0.6118298 -0.5229850), wk = 0.0069444 k( 62) = ( 0.1666667 -0.3837587 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.3837587 0.3137910), wk = 0.0138889 k( 64) = ( 0.1666667 -0.3837587 0.6275820), wk = 0.0138889 k( 65) = ( 0.1666667 -0.3837587 0.9413730), wk = 0.0138889 k( 66) = ( 0.1666667 -0.3837587 -1.2551640), wk = 0.0069444 k( 67) = ( 0.3333333 -0.3113752 0.4183880), wk = 0.0069444 k( 68) = ( 0.3333333 -0.3113752 0.7321790), wk = 0.0069444 k( 69) = ( 0.3333333 -0.3113752 1.0459700), wk = 0.0069444 k( 70) = ( 0.3333333 -0.3113752 1.3597610), wk = 0.0069444 k( 71) = ( 0.3333333 -0.3113752 -0.8367760), wk = 0.0069444 k( 72) = ( 0.3333333 -0.3113752 -0.5229850), wk = 0.0069444 k( 73) = ( 0.3333333 -0.3113752 -0.2091940), wk = 0.0069444 k( 74) = ( 0.3333333 -0.3113752 0.1045970), wk = 0.0069444 k( 75) = ( 0.3333333 -0.0833042 0.6275820), wk = 0.0138889 k( 76) = ( 0.3333333 -0.0833042 0.9413730), wk = 0.0138889 k( 77) = ( 0.3333333 -0.0833042 1.2551640), wk = 0.0069444 k( 78) = ( 0.3333333 -0.0833042 -0.3137910), wk = 0.0138889 k( 79) = ( 0.3333333 -0.0833042 -0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1447669 0.8367760), wk = 0.0069444 k( 81) = ( 0.3333333 0.1447669 1.1505670), wk = 0.0069444 k( 82) = ( 0.3333333 0.1447669 1.4643580), wk = 0.0069444 k( 83) = ( 0.3333333 0.1447669 1.7781490), wk = 0.0069444 k( 84) = ( 0.3333333 0.1447669 -0.4183880), wk = 0.0069444 k( 85) = ( 0.3333333 0.1447669 -0.1045970), wk = 0.0069444 k( 86) = ( 0.3333333 0.1447669 0.2091940), wk = 0.0069444 k( 87) = ( 0.3333333 0.1447669 0.5229850), wk = 0.0069444 k( 88) = ( 0.3333333 -0.9955884 -0.2091940), wk = 0.0069444 k( 89) = ( 0.3333333 -0.9955884 0.1045970), wk = 0.0069444 k( 90) = ( 0.3333333 -0.9955884 0.4183880), wk = 0.0069444 k( 91) = ( 0.3333333 -0.9955884 0.7321790), wk = 0.0069444 k( 92) = ( 0.3333333 -0.9955884 -1.4643580), wk = 0.0069444 k( 93) = ( 0.3333333 -0.9955884 -1.1505670), wk = 0.0069444 k( 94) = ( 0.3333333 -0.9955884 -0.8367760), wk = 0.0069444 k( 95) = ( 0.3333333 -0.9955884 -0.5229850), wk = 0.0069444 k( 96) = ( 0.3333333 -0.7675174 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.7675174 0.3137910), wk = 0.0138889 k( 98) = ( 0.3333333 -0.7675174 0.6275820), wk = 0.0138889 k( 99) = ( 0.3333333 -0.7675174 0.9413730), wk = 0.0138889 k( 100) = ( 0.3333333 -0.7675174 -1.2551640), wk = 0.0069444 k( 101) = ( 0.3333333 -0.5394463 0.2091940), wk = 0.0069444 k( 102) = ( 0.3333333 -0.5394463 0.5229850), wk = 0.0069444 k( 103) = ( 0.3333333 -0.5394463 0.8367760), wk = 0.0069444 k( 104) = ( 0.3333333 -0.5394463 1.1505670), wk = 0.0069444 k( 105) = ( 0.3333333 -0.5394463 -1.0459700), wk = 0.0069444 k( 106) = ( 0.3333333 -0.5394463 -0.7321790), wk = 0.0069444 k( 107) = ( 0.3333333 -0.5394463 -0.4183880), wk = 0.0069444 k( 108) = ( 0.3333333 -0.5394463 -0.1045970), wk = 0.0069444 k( 109) = ( -0.5000000 0.4670629 -0.6275820), wk = 0.0069444 k( 110) = ( -0.5000000 0.4670629 -0.3137910), wk = 0.0138889 k( 111) = ( -0.5000000 0.4670629 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.6951339 -0.4183880), wk = 0.0069444 k( 113) = ( -0.5000000 0.6951339 -0.1045970), wk = 0.0069444 k( 114) = ( -0.5000000 0.6951339 0.2091940), wk = 0.0069444 k( 115) = ( -0.5000000 0.6951339 0.5229850), wk = 0.0069444 k( 116) = ( -0.5000000 0.6951339 -1.6735520), wk = 0.0069444 k( 117) = ( -0.5000000 0.6951339 -1.3597610), wk = 0.0069444 k( 118) = ( -0.5000000 0.6951339 -1.0459700), wk = 0.0069444 k( 119) = ( -0.5000000 0.6951339 -0.7321790), wk = 0.0069444 k( 120) = ( -0.5000000 0.9232050 -0.2091940), wk = 0.0069444 k( 121) = ( -0.5000000 0.9232050 0.1045970), wk = 0.0069444 k( 122) = ( -0.5000000 0.9232050 0.4183880), wk = 0.0069444 k( 123) = ( -0.5000000 0.9232050 0.7321790), wk = 0.0069444 k( 124) = ( -0.5000000 0.9232050 -1.4643580), wk = 0.0069444 k( 125) = ( -0.5000000 0.9232050 -1.1505670), wk = 0.0069444 k( 126) = ( -0.5000000 0.9232050 -0.8367760), wk = 0.0069444 k( 127) = ( -0.5000000 0.9232050 -0.5229850), wk = 0.0069444 k( 128) = ( -0.5000000 -0.2171503 -1.2551640), wk = 0.0034722 k( 129) = ( -0.5000000 -0.2171503 -0.9413730), wk = 0.0069444 k( 130) = ( -0.5000000 -0.2171503 -0.6275820), wk = 0.0069444 k( 131) = ( -0.5000000 -0.2171503 -0.3137910), wk = 0.0069444 k( 132) = ( -0.5000000 -0.2171503 -2.5103279), 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: 56361 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 31169 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 238, 44) NL pseudopotentials 0.37 Mb ( 119, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1566) G-vector shells 0.01 Mb ( 734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 238, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 204, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.98809, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 51.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 7.1 total cpu time spent up to now is 72.1 secs total energy = -195.95590589 Ry Harris-Foulkes estimate = -195.96603301 Ry estimated scf accuracy < 0.04803641 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.1 total cpu time spent up to now is 91.2 secs total energy = -195.95968113 Ry Harris-Foulkes estimate = -195.96040301 Ry estimated scf accuracy < 0.00323318 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-06, avg # of iterations = 6.0 total cpu time spent up to now is 118.5 secs total energy = -195.96037205 Ry Harris-Foulkes estimate = -195.96042661 Ry estimated scf accuracy < 0.00032949 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 9.15E-07, avg # of iterations = 5.3 total cpu time spent up to now is 143.5 secs total energy = -195.96044388 Ry Harris-Foulkes estimate = -195.96044965 Ry estimated scf accuracy < 0.00001316 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 4.7 total cpu time spent up to now is 171.3 secs total energy = -195.96045269 Ry Harris-Foulkes estimate = -195.96045269 Ry estimated scf accuracy < 0.00000075 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 3.2 total cpu time spent up to now is 191.9 secs total energy = -195.96045279 Ry Harris-Foulkes estimate = -195.96045281 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.6 total cpu time spent up to now is 221.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -30.7688 -30.7688 -30.7560 -30.7560 -12.1394 -12.1394 -12.0765 -12.0765 -11.7916 -11.7916 -11.7271 -11.7271 -11.7205 -11.7205 -11.6797 -11.6797 -2.5378 -2.5378 0.0169 0.0169 1.1507 1.1507 5.9195 5.9195 5.9320 5.9320 7.2504 7.2504 7.3946 7.3946 7.4108 7.4108 7.8350 7.8350 9.2285 9.2285 9.7152 9.7152 10.7823 10.7823 11.4837 11.4837 12.2582 12.2584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3320 0.3320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3138 ( 3899 PWs) bands (ev): -30.7672 -30.7672 -30.7553 -30.7553 -12.1399 -12.1399 -12.0873 -12.0873 -11.7903 -11.7903 -11.7396 -11.7396 -11.7340 -11.7340 -11.6838 -11.6838 -2.3078 -2.3078 0.1335 0.1335 1.2306 1.2306 5.0801 5.0801 5.1828 5.1828 6.6046 6.6046 7.0909 7.0909 7.3940 7.3940 9.0364 9.0364 10.0835 10.0835 10.2808 10.2808 10.5975 10.5975 11.0083 11.0083 11.1907 11.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6276 ( 3884 PWs) bands (ev): -30.7630 -30.7630 -30.7541 -30.7541 -12.1428 -12.1428 -12.1118 -12.1118 -11.7878 -11.7878 -11.7672 -11.7672 -11.7580 -11.7580 -11.6955 -11.6955 -1.7134 -1.7134 0.4994 0.4994 1.1275 1.1275 3.9529 3.9529 4.5202 4.5202 5.7151 5.7151 6.6995 6.6995 7.0588 7.0588 9.0346 9.0346 9.7796 9.7796 10.3180 10.3180 11.0501 11.0501 11.2271 11.2271 11.4436 11.4436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.9414 ( 3882 PWs) bands (ev): -30.7583 -30.7583 -30.7535 -30.7535 -12.1468 -12.1468 -12.1343 -12.1343 -11.7997 -11.7997 -11.7924 -11.7924 -11.7531 -11.7531 -11.7126 -11.7126 -0.9786 -0.9786 0.5011 0.5011 1.1297 1.1297 2.9342 2.9342 4.7432 4.7432 5.3233 5.3233 6.5963 6.5963 6.6370 6.6370 7.7939 7.7939 8.1103 8.1103 10.5767 10.5767 11.6147 11.6147 11.9936 11.9936 12.3500 12.3500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.2552 ( 3896 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1458 -12.1458 -12.1458 -12.1458 -11.8047 -11.8047 -11.8047 -11.8047 -11.7330 -11.7330 -11.7330 -11.7330 -0.2515 -0.2515 -0.2515 -0.2515 1.9771 1.9771 1.9771 1.9771 5.1623 5.1623 5.1623 5.1623 6.7822 6.7822 6.7822 6.7822 7.0616 7.0616 7.0616 7.0616 11.1410 11.1410 11.1410 11.1410 12.6909 12.6909 12.6909 12.6909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2281 0.2092 ( 3885 PWs) bands (ev): -30.7672 -30.7672 -30.7556 -30.7556 -12.1388 -12.1388 -12.0872 -12.0872 -11.7901 -11.7901 -11.7375 -11.7375 -11.7322 -11.7322 -11.6840 -11.6840 -2.3111 -2.3111 -0.0343 -0.0343 1.4037 1.4037 4.6877 4.6877 5.9029 5.9029 6.4713 6.4713 7.1660 7.1660 7.5303 7.5303 8.4491 8.4491 9.9025 9.9025 10.4561 10.4561 10.5913 10.5913 11.1917 11.1917 11.4526 11.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2281 0.5230 ( 3883 PWs) bands (ev): -30.7641 -30.7641 -30.7547 -30.7547 -12.1413 -12.1413 -12.1078 -12.1078 -11.7901 -11.7901 -11.7620 -11.7620 -11.7466 -11.7466 -11.6910 -11.6910 -1.8443 -1.8443 0.2386 0.2386 1.3203 1.3203 3.8121 3.8121 5.2361 5.2361 5.6432 5.6432 6.9207 6.9207 7.3613 7.3613 9.1447 9.1447 10.0735 10.0735 10.1508 10.1508 10.3231 10.3231 11.0805 11.0805 11.6092 11.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2281 0.8368 ( 3878 PWs) bands (ev): -30.7599 -30.7599 -30.7540 -30.7540 -12.1446 -12.1446 -12.1292 -12.1292 -11.7950 -11.7950 -11.7846 -11.7846 -11.7532 -11.7532 -11.7061 -11.7061 -1.2008 -1.2008 0.4572 0.4572 1.0716 1.0716 3.3161 3.3161 4.7794 4.7794 5.2552 5.2552 6.4580 6.4580 7.1101 7.1101 8.2120 8.2120 8.5712 8.5712 10.4655 10.4655 11.4487 11.4487 11.7195 11.7195 12.0832 12.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2281 1.1506 ( 3883 PWs) bands (ev): -30.7563 -30.7563 -30.7546 -30.7546 -12.1455 -12.1455 -12.1406 -12.1406 -11.8047 -11.8047 -11.7954 -11.7954 -11.7408 -11.7408 -11.7247 -11.7247 -0.5957 -0.5957 -0.1192 -0.1192 1.7657 1.7657 2.4593 2.4593 5.0142 5.0142 5.2782 5.2782 6.3676 6.3676 6.9767 6.9767 7.2516 7.2516 7.6282 7.6282 10.8292 10.8292 11.2061 11.2061 12.7268 12.7268 13.0803 13.0803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2281-1.0460 ( 3884 PWs) bands (ev): -30.7573 -30.7573 -30.7542 -30.7542 -12.1456 -12.1456 -12.1381 -12.1381 -11.8025 -11.8025 -11.7930 -11.7930 -11.7460 -11.7460 -11.7186 -11.7186 -0.7864 -0.7864 0.0858 0.0858 1.4876 1.4876 2.7631 2.7631 4.9221 4.9221 5.2693 5.2693 6.3065 6.3065 7.1049 7.1049 7.4236 7.4236 7.8580 7.8580 10.6717 10.6717 11.3526 11.3526 12.4372 12.4372 12.8818 12.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2281-0.7322 ( 3888 PWs) bands (ev): -30.7613 -30.7613 -30.7541 -30.7541 -12.1436 -12.1436 -12.1229 -12.1229 -11.7917 -11.7917 -11.7787 -11.7787 -11.7534 -11.7534 -11.7005 -11.7005 -1.4184 -1.4184 0.4745 0.4745 1.0713 1.0713 3.5147 3.5147 4.8214 4.8214 5.3186 5.3186 6.6076 6.6076 7.1665 7.1665 8.5567 8.5567 9.0820 9.0820 10.4068 10.4068 11.1645 11.1645 11.4119 11.4119 11.7267 11.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2281-0.4184 ( 3884 PWs) bands (ev): -30.7653 -30.7653 -30.7551 -30.7551 -12.1402 -12.1402 -12.1000 -12.1000 -11.7903 -11.7903 -11.7527 -11.7527 -11.7416 -11.7416 -11.6876 -11.6876 -2.0327 -2.0327 0.1239 0.1239 1.3924 1.3924 4.0261 4.0261 5.5280 5.5280 5.8895 5.8895 7.0426 7.0426 7.4659 7.4659 9.0613 9.0613 9.9606 9.9606 10.2003 10.2003 10.5483 10.5483 11.1840 11.1840 11.7070 11.7071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2281-0.1046 ( 3894 PWs) bands (ev): -30.7677 -30.7677 -30.7558 -30.7558 -12.1385 -12.1385 -12.0835 -12.0835 -11.7899 -11.7899 -11.7339 -11.7339 -11.7283 -11.7283 -11.6835 -11.6835 -2.3857 -2.3857 -0.0744 -0.0744 1.3881 1.3881 5.0886 5.0886 5.7911 5.7911 6.7483 6.7483 7.1993 7.1993 7.4272 7.4272 8.4196 8.4196 9.7075 9.7075 10.2211 10.2211 10.7694 10.7694 11.2935 11.2935 11.4218 11.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4662 0.4662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4561 0.4184 ( 3884 PWs) bands (ev): -30.7636 -30.7636 -30.7553 -30.7553 -12.1398 -12.1398 -12.1126 -12.1126 -11.7913 -11.7913 -11.7648 -11.7648 -11.7393 -11.7393 -11.6912 -11.6912 -1.7481 -1.7481 -0.0102 -0.0102 1.5091 1.5091 3.5963 3.5963 5.5449 5.5449 5.8452 5.8452 6.4739 6.4739 7.9181 7.9181 8.8321 8.8321 9.5144 9.5144 10.0459 10.0459 10.0706 10.0706 11.6789 11.6789 11.9759 11.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4561 0.7322 ( 3887 PWs) bands (ev): -30.7611 -30.7611 -30.7550 -30.7550 -12.1416 -12.1416 -12.1279 -12.1279 -11.7922 -11.7922 -11.7813 -11.7813 -11.7425 -11.7425 -11.6993 -11.6993 -1.3286 -1.3286 0.2207 0.2207 1.0893 1.0893 3.5251 3.5251 5.1936 5.1936 5.3902 5.3902 6.1441 6.1441 7.8584 7.8584 8.6543 8.6543 8.9581 8.9581 10.1875 10.1875 10.3127 10.3127 11.6386 11.6386 12.0754 12.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4561 1.0460 ( 3884 PWs) bands (ev): -30.7589 -30.7589 -30.7550 -30.7550 -12.1418 -12.1418 -12.1320 -12.1320 -11.7967 -11.7967 -11.7825 -11.7825 -11.7463 -11.7463 -11.7138 -11.7138 -1.0404 -1.0404 -0.1254 -0.1254 1.6460 1.6460 3.1908 3.1908 4.8292 4.8292 5.5308 5.5308 6.0271 6.0271 7.3126 7.3126 7.9139 7.9139 8.3027 8.3027 10.7796 10.7796 11.4275 11.4275 11.8670 11.8670 12.3406 12.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4561 1.3598 ( 3882 PWs) bands (ev): -30.7584 -30.7584 -30.7551 -30.7551 -12.1418 -12.1418 -12.1318 -12.1318 -11.7978 -11.7978 -11.7821 -11.7821 -11.7460 -11.7460 -11.7174 -11.7174 -0.9910 -0.9910 -0.2197 -0.2197 1.8883 1.8883 2.9917 2.9917 4.7993 4.7993 5.5766 5.5766 6.1361 6.1361 7.0033 7.0033 7.8368 7.8368 8.2448 8.2448 10.9296 10.9296 11.2916 11.2916 12.2284 12.2284 12.7576 12.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4561-0.8368 ( 3886 PWs) bands (ev): -30.7603 -30.7603 -30.7549 -30.7549 -12.1417 -12.1417 -12.1306 -12.1306 -11.7931 -11.7931 -11.7832 -11.7832 -11.7444 -11.7444 -11.7039 -11.7039 -1.2111 -1.2111 0.1430 0.1430 1.1806 1.1806 3.4819 3.4819 5.0395 5.0395 5.3811 5.3811 6.0513 6.0513 7.7512 7.7512 8.4233 8.4233 8.5932 8.5932 10.4153 10.4153 10.7901 10.7901 11.7851 11.7851 11.8556 11.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4561-0.5230 ( 3887 PWs) bands (ev): -30.7629 -30.7629 -30.7552 -30.7552 -12.1407 -12.1407 -12.1185 -12.1185 -11.7922 -11.7922 -11.7712 -11.7712 -11.7396 -11.7396 -11.6927 -11.6927 -1.6071 -1.6071 0.0950 0.0950 1.3259 1.3259 3.5377 3.5377 5.3816 5.3816 5.7507 5.7507 6.3679 6.3679 7.9685 7.9685 8.9181 8.9181 9.4558 9.4558 9.7927 9.7927 10.0309 10.0309 11.7136 11.7136 11.9730 11.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4561-0.2092 ( 3885 PWs) bands (ev): -30.7648 -30.7648 -30.7556 -30.7556 -12.1379 -12.1379 -12.1018 -12.1018 -11.7878 -11.7878 -11.7525 -11.7525 -11.7409 -11.7409 -11.6918 -11.6918 -1.9721 -1.9721 -0.1685 -0.1685 1.7469 1.7469 3.9904 3.9904 5.5058 5.5058 6.0231 6.0231 6.6601 6.6601 7.5163 7.5163 8.9620 8.9620 9.8420 9.8420 10.1116 10.1116 10.6745 10.6745 11.3216 11.3216 11.6224 11.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4561 0.1046 ( 3888 PWs) bands (ev): -30.7651 -30.7651 -30.7556 -30.7556 -12.1373 -12.1373 -12.0986 -12.0986 -11.7862 -11.7862 -11.7482 -11.7482 -11.7421 -11.7421 -11.6927 -11.6927 -2.0347 -2.0347 -0.2100 -0.2100 1.7912 1.7912 4.3155 4.3155 5.1541 5.1541 6.2734 6.2734 6.7415 6.7415 7.2276 7.2276 9.2236 9.2236 9.8011 9.8011 10.2372 10.2372 10.9060 10.9060 11.2220 11.2220 11.3447 11.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6842-0.6276 ( 3890 PWs) bands (ev): -30.7616 -30.7616 -30.7554 -30.7554 -12.1402 -12.1402 -12.1285 -12.1285 -11.7916 -11.7916 -11.7808 -11.7808 -11.7364 -11.7364 -11.6957 -11.6957 -1.3651 -1.3651 0.1243 0.1243 1.0743 1.0743 3.5446 3.5446 5.5173 5.5173 5.6915 5.6915 5.8111 5.8111 8.3146 8.3146 8.8979 8.8979 9.2937 9.2937 9.3980 9.3980 9.8599 9.8599 11.6276 11.6276 12.3743 12.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6842-0.3138 ( 3882 PWs) bands (ev): -30.7617 -30.7617 -30.7554 -30.7554 -12.1395 -12.1395 -12.1219 -12.1219 -11.7902 -11.7902 -11.7735 -11.7735 -11.7427 -11.7427 -11.7004 -11.7004 -1.4557 -1.4557 -0.1237 -0.1237 1.5900 1.5900 3.5591 3.5591 5.2393 5.2393 5.7068 5.7068 5.9566 5.9566 7.7316 7.7316 8.6930 8.6930 9.1107 9.1107 10.1499 10.1499 10.5140 10.5140 11.8775 11.8776 12.2574 12.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6842 0.0000 ( 3884 PWs) bands (ev): -30.7617 -30.7617 -30.7554 -30.7554 -12.1382 -12.1382 -12.1159 -12.1159 -11.7872 -11.7872 -11.7638 -11.7638 -11.7523 -11.7523 -11.7060 -11.7060 -1.5432 -1.5432 -0.2687 -0.2687 2.0350 2.0350 3.7038 3.7038 4.6026 4.6026 6.0006 6.0006 6.3372 6.3372 6.8883 6.8883 8.5809 8.5809 9.1214 9.1214 11.0320 11.0320 11.2500 11.2500 11.7029 11.7029 12.0930 12.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1557 0.2092 ( 3885 PWs) bands (ev): -30.7672 -30.7672 -30.7556 -30.7556 -12.1388 -12.1388 -12.0872 -12.0872 -11.7901 -11.7901 -11.7375 -11.7375 -11.7322 -11.7322 -11.6840 -11.6840 -2.3111 -2.3111 -0.0343 -0.0343 1.4037 1.4037 4.6877 4.6877 5.9029 5.9029 6.4713 6.4713 7.1660 7.1660 7.5303 7.5303 8.4491 8.4491 9.9025 9.9025 10.4561 10.4561 10.5913 10.5913 11.1917 11.1917 11.4526 11.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1557 0.5230 ( 3883 PWs) bands (ev): -30.7641 -30.7641 -30.7547 -30.7547 -12.1413 -12.1413 -12.1078 -12.1078 -11.7901 -11.7901 -11.7620 -11.7620 -11.7466 -11.7466 -11.6910 -11.6910 -1.8443 -1.8443 0.2386 0.2386 1.3203 1.3203 3.8121 3.8121 5.2361 5.2361 5.6432 5.6432 6.9207 6.9207 7.3613 7.3613 9.1447 9.1447 10.0735 10.0735 10.1508 10.1508 10.3231 10.3231 11.0805 11.0805 11.6092 11.6092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1557 0.8368 ( 3878 PWs) bands (ev): -30.7599 -30.7599 -30.7540 -30.7540 -12.1446 -12.1446 -12.1292 -12.1292 -11.7950 -11.7950 -11.7846 -11.7846 -11.7532 -11.7532 -11.7061 -11.7061 -1.2008 -1.2008 0.4572 0.4572 1.0716 1.0716 3.3161 3.3161 4.7794 4.7794 5.2552 5.2552 6.4580 6.4580 7.1101 7.1101 8.2120 8.2120 8.5712 8.5712 10.4655 10.4655 11.4487 11.4488 11.7194 11.7195 12.0833 12.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1557 1.1506 ( 3883 PWs) bands (ev): -30.7563 -30.7563 -30.7546 -30.7546 -12.1455 -12.1455 -12.1406 -12.1406 -11.8047 -11.8047 -11.7954 -11.7954 -11.7408 -11.7408 -11.7247 -11.7247 -0.5957 -0.5957 -0.1192 -0.1192 1.7657 1.7657 2.4593 2.4593 5.0142 5.0142 5.2782 5.2782 6.3676 6.3676 6.9767 6.9767 7.2516 7.2516 7.6282 7.6282 10.8292 10.8292 11.2061 11.2061 12.7268 12.7268 13.0802 13.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1557-1.0460 ( 3884 PWs) bands (ev): -30.7573 -30.7573 -30.7542 -30.7542 -12.1456 -12.1456 -12.1381 -12.1381 -11.8025 -11.8025 -11.7930 -11.7930 -11.7460 -11.7460 -11.7186 -11.7186 -0.7864 -0.7864 0.0858 0.0858 1.4876 1.4876 2.7631 2.7631 4.9221 4.9221 5.2693 5.2693 6.3065 6.3065 7.1049 7.1049 7.4236 7.4236 7.8580 7.8580 10.6717 10.6717 11.3526 11.3526 12.4373 12.4373 12.8819 12.8819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1557-0.7322 ( 3888 PWs) bands (ev): -30.7613 -30.7613 -30.7541 -30.7541 -12.1436 -12.1436 -12.1229 -12.1229 -11.7917 -11.7917 -11.7787 -11.7787 -11.7534 -11.7534 -11.7005 -11.7005 -1.4184 -1.4184 0.4745 0.4745 1.0713 1.0713 3.5147 3.5147 4.8214 4.8214 5.3186 5.3186 6.6076 6.6076 7.1665 7.1665 8.5567 8.5567 9.0820 9.0820 10.4068 10.4068 11.1645 11.1645 11.4119 11.4119 11.7267 11.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1557-0.4184 ( 3884 PWs) bands (ev): -30.7653 -30.7653 -30.7551 -30.7551 -12.1402 -12.1402 -12.1000 -12.1000 -11.7903 -11.7903 -11.7527 -11.7527 -11.7416 -11.7416 -11.6876 -11.6876 -2.0327 -2.0327 0.1239 0.1239 1.3924 1.3924 4.0261 4.0261 5.5280 5.5280 5.8895 5.8895 7.0426 7.0426 7.4659 7.4659 9.0613 9.0613 9.9606 9.9606 10.2003 10.2003 10.5483 10.5483 11.1840 11.1840 11.7071 11.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1557-0.1046 ( 3894 PWs) bands (ev): -30.7677 -30.7677 -30.7558 -30.7558 -12.1385 -12.1385 -12.0835 -12.0835 -11.7899 -11.7899 -11.7339 -11.7339 -11.7283 -11.7283 -11.6835 -11.6835 -2.3857 -2.3857 -0.0744 -0.0744 1.3881 1.3881 5.0886 5.0886 5.7911 5.7911 6.7483 6.7483 7.1993 7.1993 7.4272 7.4272 8.4196 8.4196 9.7075 9.7075 10.2211 10.2211 10.7694 10.7694 11.2935 11.2935 11.4218 11.4218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4662 0.4662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0724 0.4184 ( 3890 PWs) bands (ev): -30.7653 -30.7653 -30.7557 -30.7557 -12.1371 -12.1371 -12.0974 -12.0974 -11.7855 -11.7855 -11.7465 -11.7465 -11.7427 -11.7427 -11.6932 -11.6932 -2.0562 -2.0562 -0.2240 -0.2240 1.8037 1.8037 4.5872 4.5872 4.8702 4.8702 6.3927 6.3927 6.8361 6.8361 7.0249 7.0249 9.4849 9.4849 9.5845 9.5845 10.3640 10.3640 11.0046 11.0046 11.1391 11.1391 11.2411 11.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0724 0.7322 ( 3894 PWs) bands (ev): -30.7609 -30.7609 -30.7543 -30.7543 -12.1427 -12.1427 -12.1217 -12.1217 -11.7921 -11.7921 -11.7734 -11.7734 -11.7577 -11.7577 -11.7049 -11.7049 -1.4022 -1.4022 0.1620 0.1620 1.5278 1.5278 3.4873 3.4873 4.5582 4.5582 5.6961 5.6961 6.5205 6.5205 6.7208 6.7208 8.4454 8.4454 9.0421 9.0421 10.5420 10.5420 11.4716 11.4717 11.4980 11.4980 12.5226 12.5227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0724 1.0460 ( 3875 PWs) bands (ev): -30.7567 -30.7567 -30.7539 -30.7539 -12.1470 -12.1470 -12.1398 -12.1398 -11.8072 -11.8072 -11.7934 -11.7934 -11.7465 -11.7465 -11.7203 -11.7203 -0.6916 -0.6916 0.1269 0.1269 1.5288 1.5288 2.5425 2.5425 4.9140 4.9140 5.3713 5.3713 6.3468 6.3468 6.7211 6.7211 7.4484 7.4484 7.7817 7.7817 10.6796 10.6796 11.0451 11.0451 12.7361 12.7361 13.0343 13.0343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0724 1.3598 ( 3877 PWs) bands (ev): -30.7557 -30.7557 -30.7543 -30.7543 -12.1471 -12.1471 -12.1432 -12.1432 -11.8098 -11.8098 -11.7965 -11.7965 -11.7416 -11.7416 -11.7253 -11.7253 -0.4674 -0.4674 -0.0482 -0.0482 1.7285 1.7285 2.2518 2.2518 5.0534 5.0534 5.2851 5.2851 6.4347 6.4347 6.7164 6.7164 7.2493 7.2493 7.4817 7.4817 10.7912 10.7912 10.9673 10.9673 13.1255 13.1255 13.1497 13.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0724-0.8368 ( 3874 PWs) bands (ev): -30.7594 -30.7594 -30.7540 -30.7540 -12.1446 -12.1446 -12.1288 -12.1288 -11.7977 -11.7977 -11.7816 -11.7816 -11.7555 -11.7555 -11.7097 -11.7097 -1.1618 -1.1618 0.2459 0.2459 1.4238 1.4238 3.1587 3.1587 4.6432 4.6432 5.5516 5.5516 6.4151 6.4151 6.6880 6.6880 8.0959 8.0959 8.5859 8.5859 10.5248 10.5248 11.3293 11.3293 11.8785 11.8786 12.8384 12.8384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0724-0.5230 ( 3895 PWs) bands (ev): -30.7639 -30.7639 -30.7552 -30.7552 -12.1388 -12.1388 -12.1054 -12.1054 -11.7860 -11.7860 -11.7551 -11.7551 -11.7509 -11.7509 -11.6965 -11.6965 -1.8588 -1.8588 -0.1002 -0.1002 1.7565 1.7565 4.2007 4.2007 4.6536 4.6536 6.1350 6.1350 6.7393 6.7393 6.8948 6.8948 9.1677 9.1677 9.7906 9.7906 10.4056 10.4056 11.0945 11.0945 11.3095 11.3095 11.6285 11.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0724-0.2092 ( 3882 PWs) bands (ev): -30.7672 -30.7672 -30.7565 -30.7565 -12.1349 -12.1349 -12.0847 -12.0847 -11.7858 -11.7858 -11.7325 -11.7325 -11.7268 -11.7268 -11.6889 -11.6889 -2.3439 -2.3439 -0.4044 -0.4044 1.7908 1.7908 5.3890 5.3890 5.5127 5.5127 6.6516 6.6516 7.1863 7.1863 7.3082 7.3082 8.4801 8.4801 9.2910 9.2910 10.4584 10.4584 11.0763 11.0763 11.1204 11.1204 11.2718 11.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0724 0.1046 ( 3887 PWs) bands (ev): -30.7678 -30.7678 -30.7567 -30.7567 -12.1344 -12.1344 -12.0812 -12.0812 -11.7859 -11.7859 -11.7285 -11.7285 -11.7219 -11.7219 -11.6880 -11.6880 -2.4205 -2.4205 -0.4521 -0.4521 1.7725 1.7725 5.7431 5.7431 5.7971 5.7971 6.6182 6.6182 7.3788 7.3788 7.4162 7.4162 8.0800 8.0800 8.9550 8.9550 10.3117 10.3117 11.1826 11.1826 11.4343 11.4344 11.4431 11.4431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3005 0.6276 ( 3879 PWs) bands (ev): -30.7617 -30.7617 -30.7554 -30.7554 -12.1389 -12.1389 -12.1189 -12.1189 -11.7889 -11.7889 -11.7694 -11.7694 -11.7467 -11.7467 -11.7031 -11.7031 -1.4999 -1.4999 -0.2031 -0.2031 1.8152 1.8152 3.5996 3.5996 4.9553 4.9553 5.8473 5.8473 6.0704 6.0704 7.3902 7.3902 8.6260 8.6260 9.1108 9.1108 10.5523 10.5523 10.8139 10.8139 11.9429 11.9429 12.0603 12.0604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3005 0.9414 ( 3883 PWs) bands (ev): -30.7582 -30.7582 -30.7543 -30.7543 -12.1444 -12.1444 -12.1351 -12.1351 -11.8015 -11.8015 -11.7862 -11.7862 -11.7488 -11.7488 -11.7146 -11.7146 -0.9341 -0.9341 0.1020 0.1020 1.4371 1.4371 2.9856 2.9856 4.8147 4.8147 5.5673 5.5673 5.9599 5.9599 7.1420 7.1420 7.7546 7.7546 8.2491 8.2491 10.5734 10.5734 11.1239 11.1239 12.3249 12.3249 12.6283 12.6283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3005 1.2552 ( 3881 PWs) bands (ev): -30.7565 -30.7565 -30.7542 -30.7542 -12.1466 -12.1466 -12.1403 -12.1403 -11.8081 -11.8081 -11.7924 -11.7924 -11.7450 -11.7450 -11.7220 -11.7220 -0.6384 -0.6384 0.0096 0.0096 1.6642 1.6642 2.4657 2.4657 4.9402 4.9402 5.4148 5.4148 6.2544 6.2544 6.7504 6.7504 7.4310 7.4310 7.7711 7.7711 10.7444 10.7444 10.8759 10.8759 12.9381 12.9381 13.4369 13.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3005-0.3138 ( 3888 PWs) bands (ev): -30.7649 -30.7649 -30.7568 -30.7568 -12.1325 -12.1325 -12.0983 -12.0983 -11.7823 -11.7823 -11.7440 -11.7440 -11.7358 -11.7358 -11.6967 -11.6967 -2.0229 -2.0229 -0.5941 -0.5941 2.2388 2.2388 4.2321 4.2321 5.7360 5.7360 6.1619 6.1619 6.4880 6.4880 7.6748 7.6748 8.5385 8.5385 9.7073 9.7073 10.1723 10.1723 10.5823 10.5823 11.3556 11.3556 11.6695 11.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4711 0.4711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3005-0.0000 ( 3891 PWs) bands (ev): -30.7663 -30.7663 -30.7575 -30.7575 -12.1297 -12.1297 -12.0887 -12.0887 -11.7795 -11.7795 -11.7325 -11.7325 -11.7269 -11.7269 -11.6972 -11.6972 -2.2329 -2.2329 -0.7476 -0.7476 2.2881 2.2881 5.2756 5.2756 5.5018 5.5018 6.1985 6.1985 7.2464 7.2464 7.3773 7.3773 8.4899 8.4899 9.0637 9.0637 10.4925 10.4925 10.7612 10.7612 11.1808 11.1808 11.7599 11.7600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8399-0.4184 ( 3886 PWs) bands (ev): -30.7603 -30.7603 -30.7549 -30.7549 -12.1417 -12.1417 -12.1306 -12.1306 -11.7931 -11.7931 -11.7832 -11.7832 -11.7444 -11.7444 -11.7039 -11.7039 -1.2111 -1.2111 0.1430 0.1430 1.1806 1.1806 3.4820 3.4820 5.0395 5.0395 5.3811 5.3811 6.0513 6.0513 7.7512 7.7512 8.4233 8.4233 8.5933 8.5933 10.4153 10.4153 10.7901 10.7901 11.7851 11.7851 11.8556 11.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8399-0.1046 ( 3877 PWs) bands (ev): -30.7595 -30.7595 -30.7541 -30.7541 -12.1444 -12.1444 -12.1291 -12.1291 -11.7974 -11.7974 -11.7819 -11.7819 -11.7546 -11.7546 -11.7093 -11.7093 -1.1619 -1.1619 0.2496 0.2496 1.3816 1.3816 3.1892 3.1892 4.6786 4.6786 5.5137 5.5137 6.3282 6.3282 6.8466 6.8466 8.1123 8.1123 8.5941 8.5941 10.4952 10.4952 11.3475 11.3475 11.8565 11.8565 12.7358 12.7363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8399 0.2092 ( 3883 PWs) bands (ev): -30.7596 -30.7596 -30.7542 -30.7542 -12.1439 -12.1439 -12.1299 -12.1299 -11.7965 -11.7965 -11.7827 -11.7827 -11.7519 -11.7519 -11.7080 -11.7080 -1.1650 -1.1650 0.2531 0.2531 1.2810 1.2810 3.2691 3.2691 4.7760 4.7760 5.4316 5.4316 6.2195 6.2195 7.1372 7.1372 8.1649 8.1649 8.6108 8.6108 10.4323 10.4323 11.4202 11.4202 11.7509 11.7509 12.1798 12.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8399 0.5230 ( 3892 PWs) bands (ev): -30.7607 -30.7607 -30.7554 -30.7554 -12.1402 -12.1402 -12.1293 -12.1293 -11.7912 -11.7912 -11.7815 -11.7815 -11.7408 -11.7408 -11.7020 -11.7020 -1.2681 -1.2681 -0.0119 -0.0119 1.2874 1.2874 3.5745 3.5745 5.1436 5.1436 5.4879 5.4879 5.9953 5.9953 7.9885 7.9885 8.5362 8.5362 8.6542 8.6542 10.2315 10.2315 10.5153 10.5153 11.7831 11.7831 12.2152 12.2152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8399-1.6736 ( 3880 PWs) bands (ev): -30.7622 -30.7622 -30.7568 -30.7568 -12.1342 -12.1342 -12.1175 -12.1175 -11.7852 -11.7852 -11.7663 -11.7663 -11.7357 -11.7357 -11.7006 -11.7006 -1.5544 -1.5544 -0.5494 -0.5494 2.0367 2.0367 3.7364 3.7364 5.4545 5.4545 5.8267 5.8267 6.0958 6.0958 8.1763 8.1763 8.3716 8.3716 9.2446 9.2446 9.4306 9.4306 11.0143 11.0143 11.6627 11.6627 12.4238 12.4239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.8399-1.3598 ( 3882 PWs) bands (ev): -30.7631 -30.7631 -30.7576 -30.7576 -12.1286 -12.1286 -12.1058 -12.1058 -11.7771 -11.7771 -11.7476 -11.7476 -11.7395 -11.7395 -11.7072 -11.7072 -1.7884 -1.7884 -0.8406 -0.8406 2.6879 2.6879 4.1499 4.1499 5.0826 5.0826 5.7751 5.7751 6.6932 6.6932 7.4181 7.4181 8.7831 8.7831 9.3443 9.3443 9.9557 9.9557 10.7875 10.7875 11.9488 11.9488 12.2472 12.2473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8399-1.0460 ( 3882 PWs) bands (ev): -30.7629 -30.7629 -30.7575 -30.7575 -12.1300 -12.1300 -12.1085 -12.1085 -11.7794 -11.7794 -11.7529 -11.7529 -11.7378 -11.7378 -11.7048 -11.7048 -1.7355 -1.7355 -0.7810 -0.7810 2.5471 2.5471 3.9481 3.9481 5.3447 5.3447 5.7678 5.7678 6.4433 6.4433 7.7262 7.7262 8.5567 8.5567 9.5003 9.5003 9.6159 9.6159 11.0409 11.0409 11.7130 11.7130 12.1758 12.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8399-0.7322 ( 3883 PWs) bands (ev): -30.7617 -30.7617 -30.7563 -30.7563 -12.1365 -12.1365 -12.1223 -12.1223 -11.7875 -11.7875 -11.7727 -11.7727 -11.7363 -11.7363 -11.7000 -11.7000 -1.4484 -1.4484 -0.3849 -0.3849 1.7475 1.7475 3.6904 3.6904 5.3582 5.3582 5.7671 5.7671 6.0094 6.0094 8.2291 8.2291 8.4026 8.4026 9.1911 9.1911 9.4024 9.4024 10.8089 10.8089 12.0148 12.0148 12.1321 12.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6118-0.2092 ( 3888 PWs) bands (ev): -30.7627 -30.7627 -30.7544 -30.7544 -12.1425 -12.1425 -12.1157 -12.1157 -11.7903 -11.7903 -11.7710 -11.7710 -11.7509 -11.7509 -11.6953 -11.6953 -1.6360 -1.6360 0.3674 0.3674 1.1968 1.1968 3.6612 3.6612 4.9821 4.9821 5.4491 5.4491 6.7691 6.7691 7.2547 7.2547 8.8831 8.8831 9.6281 9.6281 10.3566 10.3566 10.6431 10.6431 11.1302 11.1302 11.6435 11.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6118 0.1046 ( 3887 PWs) bands (ev): -30.7628 -30.7628 -30.7543 -30.7543 -12.1423 -12.1423 -12.1132 -12.1132 -11.7886 -11.7886 -11.7679 -11.7679 -11.7554 -11.7554 -11.6963 -11.6963 -1.6792 -1.6792 0.3405 0.3405 1.2834 1.2834 3.8162 3.8162 4.6819 4.6819 5.6613 5.6613 6.7677 6.7677 7.0077 7.0077 8.9488 8.9488 9.7044 9.7044 10.3581 10.3581 10.9406 10.9407 11.2632 11.2632 11.5376 11.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5230 0.5230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6118 0.4184 ( 3880 PWs) bands (ev): -30.7623 -30.7623 -30.7548 -30.7548 -12.1423 -12.1423 -12.1229 -12.1229 -11.7927 -11.7927 -11.7771 -11.7771 -11.7419 -11.7419 -11.6935 -11.6935 -1.4977 -1.4977 0.4266 0.4266 0.9265 0.9265 3.5620 3.5620 5.0512 5.0512 5.5667 5.5667 6.6329 6.6329 7.8838 7.8838 8.6347 8.6347 9.3681 9.3681 9.9372 9.9372 10.3353 10.3353 11.4147 11.4147 11.8575 11.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6118 0.7322 ( 3881 PWs) bands (ev): -30.7612 -30.7612 -30.7558 -30.7558 -12.1391 -12.1391 -12.1284 -12.1284 -11.7886 -11.7886 -11.7817 -11.7817 -11.7365 -11.7365 -11.6981 -11.6981 -1.3232 -1.3232 -0.0972 -0.0972 1.2741 1.2741 3.7670 3.7670 4.8710 4.8710 5.7464 5.7464 6.3469 6.3469 8.1549 8.1549 8.4051 8.4051 9.0201 9.0201 9.4527 9.4527 10.7934 10.7934 11.9352 11.9352 12.2380 12.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6118-1.4644 ( 3877 PWs) bands (ev): -30.7601 -30.7601 -30.7570 -30.7570 -12.1337 -12.1337 -12.1237 -12.1237 -11.7858 -11.7858 -11.7702 -11.7702 -11.7396 -11.7396 -11.7132 -11.7132 -1.2643 -1.2643 -0.6753 -0.6753 2.2455 2.2455 3.6634 3.6634 4.9162 4.9162 5.3741 5.3741 6.3763 6.3763 7.6212 7.6212 8.1365 8.1365 8.5524 8.5524 10.5357 10.5357 11.7189 11.7189 12.2208 12.2212 12.3126 12.3127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6118-1.1506 ( 3876 PWs) bands (ev): -30.7598 -30.7598 -30.7573 -30.7573 -12.1325 -12.1325 -12.1222 -12.1222 -11.7849 -11.7849 -11.7669 -11.7669 -11.7397 -11.7397 -11.7181 -11.7181 -1.2520 -1.2520 -0.7784 -0.7784 2.5801 2.5801 3.4691 3.4691 4.8672 4.8672 5.3712 5.3712 6.5340 6.5340 7.2374 7.2374 8.1990 8.1990 8.5035 8.5035 11.0421 11.0421 11.8071 11.8072 12.0257 12.0257 12.1721 12.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6118-0.8368 ( 3888 PWs) bands (ev): -30.7608 -30.7608 -30.7562 -30.7562 -12.1374 -12.1374 -12.1275 -12.1275 -11.7874 -11.7874 -11.7791 -11.7791 -11.7371 -11.7371 -11.7023 -11.7023 -1.2960 -1.2960 -0.3224 -0.3224 1.5633 1.5633 3.8046 3.8046 4.9081 4.9081 5.5989 5.5989 6.2976 6.2976 8.0913 8.0913 8.3379 8.3379 8.7274 8.7274 9.7121 9.7121 11.1459 11.1459 12.0023 12.0023 12.3743 12.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3844 0.3844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6118-0.5230 ( 3885 PWs) bands (ev): -30.7620 -30.7620 -30.7551 -30.7551 -12.1417 -12.1417 -12.1261 -12.1261 -11.7923 -11.7923 -11.7797 -11.7797 -11.7387 -11.7387 -11.6938 -11.6938 -1.4257 -1.4257 0.3389 0.3389 0.9092 0.9092 3.6139 3.6139 4.9285 4.9285 5.7495 5.7495 6.5315 6.5315 8.1430 8.1430 8.4572 8.4572 9.2854 9.2854 9.6566 9.6566 10.3776 10.3776 11.6665 11.6665 11.9786 11.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9736 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3838 0.0000 ( 3886 PWs) bands (ev): -30.7660 -30.7660 -30.7549 -30.7549 -12.1406 -12.1406 -12.0946 -12.0946 -11.7892 -11.7892 -11.7481 -11.7481 -11.7426 -11.7426 -11.6869 -11.6869 -2.1404 -2.1404 0.2264 0.2264 1.2494 1.2494 4.6926 4.6926 4.8670 4.8670 6.2787 6.2787 6.9384 6.9384 7.3271 7.3271 9.6463 9.6463 9.9104 9.9104 10.5777 10.5777 10.6052 10.6052 11.0110 11.0110 11.2448 11.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3838 0.3138 ( 3876 PWs) bands (ev): -30.7649 -30.7649 -30.7548 -30.7548 -12.1415 -12.1415 -12.1045 -12.1045 -11.7926 -11.7926 -11.7582 -11.7582 -11.7412 -11.7412 -11.6861 -11.6861 -1.9503 -1.9503 0.3287 0.3287 1.1678 1.1678 3.7799 3.7799 5.5542 5.5542 5.7789 5.7789 7.1613 7.1613 7.6759 7.6759 8.9093 8.9093 9.5641 9.5641 10.1052 10.1052 10.6650 10.6650 11.3123 11.3123 11.6719 11.6720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3838 0.6276 ( 3886 PWs) bands (ev): -30.7624 -30.7624 -30.7547 -30.7547 -12.1427 -12.1427 -12.1225 -12.1225 -11.7929 -11.7929 -11.7772 -11.7772 -11.7423 -11.7423 -11.6928 -11.6928 -1.5096 -1.5096 0.6536 0.6536 0.6995 0.6995 3.5840 3.5840 4.9640 4.9640 5.5699 5.5699 6.8019 6.8019 7.8691 7.8691 8.4942 8.4942 9.3699 9.3699 9.9881 9.9881 10.5499 10.5499 11.2228 11.2229 11.7793 11.7793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3838 0.9414 ( 3884 PWs) bands (ev): -30.7593 -30.7593 -30.7552 -30.7552 -12.1412 -12.1412 -12.1323 -12.1323 -11.7930 -11.7930 -11.7852 -11.7852 -11.7443 -11.7443 -11.7103 -11.7103 -1.0777 -1.0777 -0.0883 -0.0883 1.4554 1.4554 3.4342 3.4342 4.9480 4.9480 5.0930 5.0930 6.4002 6.4002 7.7586 7.7586 7.9353 7.9353 8.0228 8.0228 10.9713 10.9713 11.3322 11.3322 11.7256 11.7256 11.9941 11.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3838-1.2552 ( 3876 PWs) bands (ev): -30.7567 -30.7567 -30.7567 -30.7567 -12.1396 -12.1396 -12.1338 -12.1338 -11.7963 -11.7963 -11.7848 -11.7848 -11.7344 -11.7344 -11.7292 -11.7292 -0.6665 -0.6665 -0.6664 -0.6664 2.5009 2.5009 2.5066 2.5066 5.1199 5.1199 5.1228 5.1228 6.6771 6.6771 6.6894 6.6894 7.8047 7.8047 7.8056 7.8056 11.3020 11.3020 11.3036 11.3036 12.8980 12.8980 12.9070 12.9071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3114 0.4184 ( 3884 PWs) bands (ev): -30.7636 -30.7636 -30.7553 -30.7553 -12.1398 -12.1398 -12.1126 -12.1126 -11.7913 -11.7913 -11.7648 -11.7648 -11.7393 -11.7393 -11.6912 -11.6912 -1.7481 -1.7481 -0.0102 -0.0102 1.5091 1.5091 3.5963 3.5963 5.5449 5.5449 5.8452 5.8452 6.4739 6.4739 7.9181 7.9181 8.8321 8.8321 9.5144 9.5144 10.0459 10.0459 10.0706 10.0706 11.6789 11.6789 11.9759 11.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3114 0.7322 ( 3887 PWs) bands (ev): -30.7611 -30.7611 -30.7550 -30.7550 -12.1416 -12.1416 -12.1279 -12.1279 -11.7922 -11.7922 -11.7813 -11.7813 -11.7425 -11.7425 -11.6993 -11.6993 -1.3286 -1.3286 0.2207 0.2207 1.0893 1.0893 3.5251 3.5251 5.1936 5.1936 5.3902 5.3902 6.1441 6.1441 7.8584 7.8584 8.6543 8.6543 8.9581 8.9581 10.1875 10.1875 10.3127 10.3127 11.6386 11.6386 12.0754 12.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3114 1.0460 ( 3884 PWs) bands (ev): -30.7589 -30.7589 -30.7550 -30.7550 -12.1418 -12.1418 -12.1320 -12.1320 -11.7967 -11.7967 -11.7825 -11.7825 -11.7463 -11.7463 -11.7138 -11.7138 -1.0404 -1.0404 -0.1254 -0.1254 1.6460 1.6460 3.1908 3.1908 4.8292 4.8292 5.5308 5.5308 6.0271 6.0271 7.3126 7.3126 7.9139 7.9139 8.3027 8.3027 10.7796 10.7796 11.4275 11.4275 11.8670 11.8670 12.3406 12.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3114 1.3598 ( 3882 PWs) bands (ev): -30.7584 -30.7584 -30.7551 -30.7551 -12.1418 -12.1418 -12.1318 -12.1318 -11.7978 -11.7978 -11.7821 -11.7821 -11.7460 -11.7460 -11.7174 -11.7174 -0.9910 -0.9910 -0.2197 -0.2197 1.8883 1.8883 2.9917 2.9917 4.7993 4.7993 5.5766 5.5766 6.1361 6.1361 7.0033 7.0033 7.8368 7.8368 8.2448 8.2448 10.9296 10.9296 11.2916 11.2916 12.2284 12.2284 12.7576 12.7576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3114-0.8368 ( 3886 PWs) bands (ev): -30.7603 -30.7603 -30.7549 -30.7549 -12.1417 -12.1417 -12.1306 -12.1306 -11.7931 -11.7931 -11.7832 -11.7832 -11.7444 -11.7444 -11.7039 -11.7039 -1.2111 -1.2111 0.1430 0.1430 1.1806 1.1806 3.4819 3.4819 5.0395 5.0395 5.3811 5.3811 6.0513 6.0513 7.7512 7.7512 8.4233 8.4233 8.5932 8.5932 10.4153 10.4153 10.7901 10.7901 11.7851 11.7851 11.8556 11.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3114-0.5230 ( 3887 PWs) bands (ev): -30.7629 -30.7629 -30.7552 -30.7552 -12.1407 -12.1407 -12.1185 -12.1185 -11.7922 -11.7922 -11.7712 -11.7712 -11.7396 -11.7396 -11.6927 -11.6927 -1.6071 -1.6071 0.0950 0.0950 1.3259 1.3259 3.5377 3.5377 5.3816 5.3816 5.7507 5.7507 6.3679 6.3679 7.9685 7.9685 8.9181 8.9181 9.4558 9.4558 9.7927 9.7927 10.0309 10.0309 11.7136 11.7136 11.9730 11.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3114-0.2092 ( 3885 PWs) bands (ev): -30.7648 -30.7648 -30.7556 -30.7556 -12.1379 -12.1379 -12.1018 -12.1018 -11.7878 -11.7878 -11.7525 -11.7525 -11.7409 -11.7409 -11.6918 -11.6918 -1.9721 -1.9721 -0.1685 -0.1685 1.7469 1.7469 3.9904 3.9904 5.5058 5.5058 6.0231 6.0231 6.6601 6.6601 7.5163 7.5163 8.9620 8.9620 9.8420 9.8420 10.1116 10.1116 10.6745 10.6745 11.3216 11.3216 11.6224 11.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3114 0.1046 ( 3888 PWs) bands (ev): -30.7651 -30.7651 -30.7556 -30.7556 -12.1373 -12.1373 -12.0986 -12.0986 -11.7862 -11.7862 -11.7482 -11.7482 -11.7421 -11.7421 -11.6927 -11.6927 -2.0347 -2.0347 -0.2100 -0.2100 1.7912 1.7912 4.3155 4.3155 5.1541 5.1541 6.2734 6.2734 6.7415 6.7415 7.2276 7.2276 9.2236 9.2236 9.8011 9.8011 10.2372 10.2372 10.9060 10.9060 11.2220 11.2220 11.3446 11.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0833 0.6276 ( 3879 PWs) bands (ev): -30.7617 -30.7617 -30.7554 -30.7554 -12.1389 -12.1389 -12.1189 -12.1189 -11.7889 -11.7889 -11.7694 -11.7694 -11.7467 -11.7467 -11.7031 -11.7031 -1.4999 -1.4999 -0.2031 -0.2031 1.8152 1.8152 3.5996 3.5996 4.9553 4.9553 5.8473 5.8473 6.0704 6.0704 7.3902 7.3902 8.6260 8.6260 9.1108 9.1108 10.5523 10.5523 10.8139 10.8139 11.9428 11.9429 12.0603 12.0604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0833 0.9414 ( 3883 PWs) bands (ev): -30.7582 -30.7582 -30.7543 -30.7543 -12.1444 -12.1444 -12.1351 -12.1351 -11.8015 -11.8015 -11.7862 -11.7862 -11.7488 -11.7488 -11.7146 -11.7146 -0.9341 -0.9341 0.1020 0.1020 1.4371 1.4371 2.9856 2.9856 4.8147 4.8147 5.5673 5.5673 5.9599 5.9599 7.1420 7.1420 7.7546 7.7546 8.2491 8.2491 10.5734 10.5734 11.1239 11.1239 12.3249 12.3250 12.6283 12.6283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0833 1.2552 ( 3881 PWs) bands (ev): -30.7565 -30.7565 -30.7542 -30.7542 -12.1466 -12.1466 -12.1403 -12.1403 -11.8081 -11.8081 -11.7924 -11.7924 -11.7450 -11.7450 -11.7220 -11.7220 -0.6384 -0.6384 0.0096 0.0096 1.6642 1.6642 2.4657 2.4657 4.9402 4.9402 5.4148 5.4148 6.2544 6.2544 6.7504 6.7504 7.4310 7.4310 7.7711 7.7711 10.7444 10.7444 10.8759 10.8759 12.9381 12.9381 13.4368 13.4369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0833-0.3138 ( 3888 PWs) bands (ev): -30.7649 -30.7649 -30.7568 -30.7568 -12.1325 -12.1325 -12.0983 -12.0983 -11.7823 -11.7823 -11.7440 -11.7440 -11.7358 -11.7358 -11.6967 -11.6967 -2.0229 -2.0229 -0.5941 -0.5941 2.2389 2.2389 4.2321 4.2321 5.7360 5.7360 6.1619 6.1619 6.4880 6.4880 7.6748 7.6748 8.5385 8.5385 9.7073 9.7073 10.1723 10.1723 10.5823 10.5823 11.3556 11.3556 11.6695 11.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4711 0.4711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0833-0.0000 ( 3891 PWs) bands (ev): -30.7663 -30.7663 -30.7575 -30.7575 -12.1297 -12.1297 -12.0887 -12.0887 -11.7795 -11.7795 -11.7325 -11.7325 -11.7269 -11.7269 -11.6972 -11.6972 -2.2329 -2.2329 -0.7476 -0.7476 2.2881 2.2881 5.2756 5.2756 5.5018 5.5018 6.1985 6.1985 7.2464 7.2464 7.3773 7.3773 8.4899 8.4899 9.0637 9.0637 10.4925 10.4925 10.7612 10.7612 11.1808 11.1808 11.7598 11.7598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1448 0.8368 ( 3878 PWs) bands (ev): -30.7583 -30.7583 -30.7551 -30.7551 -12.1418 -12.1418 -12.1316 -12.1316 -11.7981 -11.7981 -11.7820 -11.7820 -11.7458 -11.7458 -11.7188 -11.7188 -0.9731 -0.9731 -0.2542 -0.2542 2.0033 2.0033 2.8900 2.8900 4.7922 4.7922 5.5892 5.5892 6.2231 6.2231 6.8451 6.8451 7.8168 7.8168 8.2258 8.2258 11.0197 11.0197 11.2066 11.2066 12.3465 12.3465 13.1933 13.1934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1448 1.1506 ( 3882 PWs) bands (ev): -30.7554 -30.7554 -30.7546 -30.7546 -12.1468 -12.1468 -12.1437 -12.1437 -11.8099 -11.8099 -11.7966 -11.7966 -11.7399 -11.7399 -11.7270 -11.7270 -0.3928 -0.3928 -0.1547 -0.1547 1.8572 1.8572 2.1520 2.1520 5.0834 5.0834 5.2763 5.2763 6.4246 6.4246 6.7367 6.7367 7.2364 7.2364 7.4402 7.4402 10.8553 10.8553 10.9111 10.9111 13.0961 13.0961 13.4377 13.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1448 1.4644 ( 3881 PWs) bands (ev): -30.7561 -30.7561 -30.7545 -30.7545 -12.1460 -12.1460 -12.1409 -12.1409 -11.8074 -11.8074 -11.7936 -11.7936 -11.7419 -11.7419 -11.7246 -11.7246 -0.5654 -0.5654 -0.1190 -0.1190 1.8154 1.8154 2.3663 2.3663 4.9859 4.9859 5.3782 5.3782 6.2957 6.2957 6.7974 6.7974 7.3561 7.3561 7.6698 7.6698 10.8618 10.8618 10.9091 10.9091 12.9394 12.9394 13.5669 13.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1448 1.7781 ( 3874 PWs) bands (ev): -30.7595 -30.7595 -30.7557 -30.7557 -12.1387 -12.1387 -12.1255 -12.1255 -11.7921 -11.7921 -11.7739 -11.7739 -11.7466 -11.7466 -11.7158 -11.7158 -1.1933 -1.1933 -0.3951 -0.3951 2.1980 2.1980 3.1984 3.1984 4.7191 4.7191 5.6768 5.6768 6.2955 6.2955 6.9008 6.9008 8.0771 8.0771 8.5064 8.5064 11.2350 11.2350 11.5523 11.5523 11.8628 11.8628 12.6126 12.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1448-0.4184 ( 3873 PWs) bands (ev): -30.7632 -30.7632 -30.7577 -30.7577 -12.1282 -12.1282 -12.1048 -12.1048 -11.7761 -11.7761 -11.7452 -11.7452 -11.7404 -11.7404 -11.7083 -11.7083 -1.8068 -1.8068 -0.8606 -0.8606 2.7335 2.7335 4.2865 4.2865 4.9189 4.9189 5.7802 5.7802 6.8813 6.8813 7.2076 7.2076 8.9723 8.9723 9.1753 9.1753 10.1850 10.1850 10.6126 10.6126 11.9058 11.9059 12.4457 12.4458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1448-0.1046 ( 3898 PWs) bands (ev): -30.7654 -30.7654 -30.7591 -30.7591 -12.1217 -12.1217 -12.0911 -12.0911 -11.7701 -11.7701 -11.7305 -11.7305 -11.7216 -11.7216 -11.7065 -11.7065 -2.1518 -2.1518 -1.1353 -1.1353 2.8376 2.8376 5.2646 5.2646 5.7727 5.7727 5.8537 5.8537 7.5100 7.5100 7.5364 7.5364 8.1327 8.1327 8.5304 8.5304 10.6785 10.6785 10.8220 10.8220 11.2477 11.2478 11.7943 11.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1448 0.2092 ( 3894 PWs) bands (ev): -30.7650 -30.7650 -30.7588 -30.7588 -12.1231 -12.1231 -12.0941 -12.0941 -11.7712 -11.7712 -11.7334 -11.7334 -11.7271 -11.7271 -11.7063 -11.7063 -2.0792 -2.0792 -1.0773 -1.0773 2.8313 2.8313 5.0191 5.0191 5.4963 5.4963 5.8071 5.8071 7.3486 7.3486 7.4477 7.4477 8.5081 8.5081 8.8733 8.8733 10.3453 10.3453 10.4821 10.4821 11.4584 11.4584 12.0551 12.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1448 0.5230 ( 3872 PWs) bands (ev): -30.7620 -30.7620 -30.7570 -30.7570 -12.1315 -12.1315 -12.1116 -12.1116 -11.7804 -11.7804 -11.7548 -11.7548 -11.7442 -11.7442 -11.7103 -11.7103 -1.6204 -1.6204 -0.7142 -0.7142 2.6006 2.6006 3.9029 3.9029 4.7532 4.7532 5.7669 5.7669 6.6442 6.6442 7.0874 7.0874 8.6702 8.6702 9.0267 9.0267 10.6558 10.6558 11.2312 11.2312 12.0327 12.0327 12.0626 12.0626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9956-0.2092 ( 3884 PWs) bands (ev): -30.7573 -30.7573 -30.7542 -30.7542 -12.1456 -12.1456 -12.1381 -12.1381 -11.8025 -11.8025 -11.7929 -11.7929 -11.7460 -11.7460 -11.7186 -11.7186 -0.7864 -0.7864 0.0858 0.0858 1.4876 1.4876 2.7632 2.7632 4.9220 4.9220 5.2693 5.2693 6.3065 6.3065 7.1049 7.1049 7.4236 7.4236 7.8580 7.8580 10.6716 10.6716 11.3525 11.3525 12.4373 12.4373 12.8818 12.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9956 0.1046 ( 3883 PWs) bands (ev): -30.7570 -30.7570 -30.7539 -30.7539 -12.1468 -12.1468 -12.1392 -12.1392 -11.8044 -11.8044 -11.7953 -11.7953 -11.7467 -11.7467 -11.7192 -11.7192 -0.7394 -0.7394 0.1815 0.1815 1.4416 1.4416 2.6368 2.6368 4.9080 4.9080 5.2982 5.2982 6.3969 6.3969 6.8582 6.8582 7.4172 7.4172 7.7659 7.7659 10.6867 10.6867 11.3312 11.3312 12.4725 12.4725 12.6963 12.6963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9956 0.4184 ( 3887 PWs) bands (ev): -30.7585 -30.7585 -30.7554 -30.7554 -12.1408 -12.1408 -12.1330 -12.1330 -11.7956 -11.7956 -11.7839 -11.7839 -11.7434 -11.7434 -11.7164 -11.7164 -0.9763 -0.9763 -0.2556 -0.2556 1.7504 1.7504 3.1820 3.1820 4.9117 4.9117 5.2699 5.2699 6.2643 6.2643 7.4175 7.4175 7.7758 7.7758 8.0653 8.0653 10.9531 10.9531 11.5807 11.5807 11.8802 11.8802 12.3932 12.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9956 0.7322 ( 3870 PWs) bands (ev): -30.7609 -30.7609 -30.7578 -30.7578 -12.1295 -12.1295 -12.1182 -12.1182 -11.7805 -11.7805 -11.7621 -11.7621 -11.7376 -11.7376 -11.7117 -11.7117 -1.4211 -1.4211 -0.8724 -0.8724 2.5485 2.5485 3.8526 3.8526 4.9767 4.9767 5.4648 5.4648 6.4856 6.4856 7.7339 7.7339 8.2661 8.2661 8.9123 8.9123 9.9618 9.9618 11.6648 11.6648 12.1169 12.1169 12.2824 12.2824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9956-1.4644 ( 3888 PWs) bands (ev): -30.7630 -30.7630 -30.7598 -30.7598 -12.1184 -12.1184 -12.1039 -12.1039 -11.7660 -11.7660 -11.7398 -11.7398 -11.7325 -11.7325 -11.7112 -11.7112 -1.7998 -1.7998 -1.2936 -1.2936 3.2926 3.2926 4.3176 4.3176 5.2027 5.2027 5.8610 5.8610 7.0154 7.0154 7.8021 7.8021 8.2226 8.2226 9.5897 9.5897 9.7417 9.7417 10.0868 10.0868 11.7543 11.7543 12.3035 12.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0663 0.0663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9956-1.1506 ( 3892 PWs) bands (ev): -30.7634 -30.7634 -30.7602 -30.7602 -12.1165 -12.1165 -12.1013 -12.1013 -11.7630 -11.7630 -11.7373 -11.7373 -11.7292 -11.7292 -11.7125 -11.7125 -1.8629 -1.8629 -1.3585 -1.3585 3.3789 3.3789 4.4860 4.4860 5.3359 5.3359 5.7793 5.7793 7.2405 7.2405 7.6685 7.6685 8.3085 8.3085 9.1085 9.1085 9.9995 9.9995 10.2906 10.2906 11.7581 11.7582 12.1577 12.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9956-0.8368 ( 3878 PWs) bands (ev): -30.7618 -30.7618 -30.7586 -30.7586 -12.1253 -12.1253 -12.1127 -12.1127 -11.7752 -11.7752 -11.7538 -11.7538 -11.7358 -11.7358 -11.7108 -11.7108 -1.5702 -1.5702 -1.0459 -1.0459 2.8536 2.8536 3.9970 3.9970 5.0558 5.0558 5.6063 5.6063 6.6302 6.6302 7.8220 7.8220 8.3629 8.3629 9.2976 9.2976 9.5484 9.5484 10.9804 10.9804 11.9975 11.9975 12.4574 12.4576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.9956-0.5230 ( 3885 PWs) bands (ev): -30.7593 -30.7593 -30.7562 -30.7562 -12.1376 -12.1376 -12.1287 -12.1287 -11.7909 -11.7909 -11.7776 -11.7776 -11.7416 -11.7416 -11.7149 -11.7149 -1.1122 -1.1122 -0.4649 -0.4649 1.9735 1.9735 3.4296 3.4296 4.8987 4.8987 5.3129 5.3129 6.3024 6.3024 7.5116 7.5116 7.9968 7.9968 8.2479 8.2479 11.1537 11.1537 11.3175 11.3175 11.8912 11.8912 12.3795 12.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7675-0.0000 ( 3880 PWs) bands (ev): -30.7598 -30.7598 -30.7536 -30.7536 -12.1457 -12.1457 -12.1278 -12.1278 -11.7949 -11.7949 -11.7851 -11.7851 -11.7581 -11.7581 -11.7064 -11.7064 -1.2255 -1.2255 0.7462 0.7462 0.8914 0.8914 3.2653 3.2653 4.6059 4.6059 5.3916 5.3916 6.6107 6.6107 6.7216 6.7216 8.1948 8.1948 8.6088 8.6088 10.4502 10.4502 11.5947 11.5947 11.6004 11.6004 12.5000 12.5000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7675 0.3138 ( 3875 PWs) bands (ev): -30.7601 -30.7601 -30.7544 -30.7544 -12.1437 -12.1437 -12.1298 -12.1298 -11.7928 -11.7928 -11.7860 -11.7860 -11.7492 -11.7492 -11.7046 -11.7046 -1.2068 -1.2068 0.3867 0.3867 1.0302 1.0302 3.4359 3.4359 4.9685 4.9685 5.0298 5.0298 6.5275 6.5275 7.4357 7.4357 8.2206 8.2206 8.4556 8.4556 10.6977 10.6977 11.3677 11.3677 11.4178 11.4178 11.8003 11.8003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7675 0.6276 ( 3875 PWs) bands (ev): -30.7607 -30.7607 -30.7564 -30.7564 -12.1369 -12.1369 -12.1279 -12.1279 -11.7863 -11.7863 -11.7799 -11.7799 -11.7368 -11.7368 -11.7030 -11.7030 -1.2738 -1.2738 -0.3679 -0.3679 1.5869 1.5869 3.9075 3.9075 4.7405 4.7405 5.5916 5.5916 6.4456 6.4456 7.9364 7.9364 8.4842 8.4842 8.5602 8.5602 9.7020 9.7020 11.4366 11.4366 11.9913 11.9913 12.3168 12.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5669 0.5669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7675 0.9414 ( 3884 PWs) bands (ev): -30.7610 -30.7610 -30.7587 -30.7587 -12.1259 -12.1259 -12.1183 -12.1183 -11.7769 -11.7769 -11.7614 -11.7614 -11.7339 -11.7339 -11.7092 -11.7092 -1.4223 -1.4223 -1.0431 -1.0431 2.5915 2.5915 4.1215 4.1215 4.7977 4.7977 5.7565 5.7565 6.5579 6.5579 8.0701 8.0701 8.1831 8.1831 9.2105 9.2105 9.2566 9.2566 11.2511 11.2511 11.9035 11.9035 12.3752 12.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7675-1.2552 ( 3882 PWs) bands (ev): -30.7605 -30.7605 -30.7605 -30.7605 -12.1192 -12.1192 -12.1131 -12.1131 -11.7695 -11.7695 -11.7466 -11.7466 -11.7357 -11.7357 -11.7195 -11.7195 -1.4025 -1.4025 -1.4020 -1.4020 3.6551 3.6551 3.6620 3.6620 5.1430 5.1430 5.1446 5.1446 7.2023 7.2023 7.2142 7.2142 8.8197 8.8197 8.8204 8.8204 10.3122 10.3122 10.3204 10.3204 12.5397 12.5400 12.5479 12.5480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5394 0.2092 ( 3888 PWs) bands (ev): -30.7627 -30.7627 -30.7544 -30.7544 -12.1425 -12.1425 -12.1157 -12.1157 -11.7903 -11.7903 -11.7710 -11.7710 -11.7509 -11.7509 -11.6953 -11.6953 -1.6360 -1.6360 0.3674 0.3674 1.1968 1.1968 3.6612 3.6612 4.9821 4.9821 5.4491 5.4491 6.7691 6.7691 7.2547 7.2547 8.8832 8.8832 9.6281 9.6281 10.3566 10.3566 10.6431 10.6431 11.1302 11.1302 11.6435 11.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5394 0.5230 ( 3885 PWs) bands (ev): -30.7620 -30.7620 -30.7551 -30.7551 -12.1417 -12.1417 -12.1261 -12.1261 -11.7923 -11.7923 -11.7797 -11.7797 -11.7387 -11.7387 -11.6938 -11.6938 -1.4257 -1.4257 0.3389 0.3389 0.9092 0.9092 3.6139 3.6139 4.9285 4.9285 5.7495 5.7495 6.5315 6.5315 8.1430 8.1430 8.4572 8.4572 9.2854 9.2854 9.6566 9.6566 10.3776 10.3776 11.6665 11.6665 11.9786 11.9787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9736 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5394 0.8368 ( 3888 PWs) bands (ev): -30.7608 -30.7608 -30.7562 -30.7562 -12.1374 -12.1374 -12.1275 -12.1275 -11.7874 -11.7874 -11.7791 -11.7791 -11.7371 -11.7371 -11.7023 -11.7023 -1.2960 -1.2960 -0.3224 -0.3224 1.5633 1.5633 3.8046 3.8046 4.9081 4.9081 5.5989 5.5989 6.2976 6.2976 8.0913 8.0913 8.3379 8.3379 8.7274 8.7274 9.7121 9.7121 11.1459 11.1459 12.0023 12.0023 12.3742 12.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3844 0.3844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5394 1.1506 ( 3876 PWs) bands (ev): -30.7598 -30.7598 -30.7573 -30.7573 -12.1325 -12.1325 -12.1222 -12.1222 -11.7849 -11.7849 -11.7669 -11.7669 -11.7397 -11.7397 -11.7181 -11.7181 -1.2520 -1.2520 -0.7784 -0.7784 2.5801 2.5801 3.4691 3.4691 4.8672 4.8672 5.3712 5.3712 6.5340 6.5340 7.2374 7.2374 8.1990 8.1990 8.5035 8.5035 11.0421 11.0421 11.8071 11.8072 12.0258 12.0258 12.1721 12.1722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5394-1.0460 ( 3877 PWs) bands (ev): -30.7601 -30.7601 -30.7570 -30.7570 -12.1337 -12.1337 -12.1237 -12.1237 -11.7858 -11.7858 -11.7702 -11.7702 -11.7396 -11.7396 -11.7132 -11.7132 -1.2643 -1.2643 -0.6753 -0.6753 2.2455 2.2455 3.6634 3.6634 4.9162 4.9162 5.3741 5.3741 6.3763 6.3763 7.6212 7.6212 8.1365 8.1365 8.5524 8.5524 10.5357 10.5357 11.7189 11.7189 12.2208 12.2208 12.3126 12.3126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5394-0.7322 ( 3881 PWs) bands (ev): -30.7612 -30.7612 -30.7558 -30.7558 -12.1391 -12.1391 -12.1284 -12.1284 -11.7887 -11.7887 -11.7817 -11.7817 -11.7365 -11.7365 -11.6981 -11.6981 -1.3232 -1.3232 -0.0972 -0.0972 1.2741 1.2741 3.7670 3.7670 4.8710 4.8710 5.7464 5.7464 6.3469 6.3469 8.1549 8.1549 8.4051 8.4051 9.0201 9.0201 9.4527 9.4527 10.7934 10.7934 11.9352 11.9352 12.2380 12.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5394-0.4184 ( 3880 PWs) bands (ev): -30.7623 -30.7623 -30.7548 -30.7548 -12.1423 -12.1423 -12.1229 -12.1229 -11.7927 -11.7927 -11.7771 -11.7771 -11.7419 -11.7419 -11.6935 -11.6935 -1.4977 -1.4977 0.4266 0.4266 0.9265 0.9265 3.5620 3.5620 5.0512 5.0512 5.5667 5.5667 6.6329 6.6329 7.8838 7.8838 8.6347 8.6347 9.3681 9.3681 9.9372 9.9372 10.3353 10.3353 11.4147 11.4147 11.8575 11.8575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5394-0.1046 ( 3887 PWs) bands (ev): -30.7628 -30.7628 -30.7543 -30.7543 -12.1423 -12.1423 -12.1132 -12.1132 -11.7886 -11.7886 -11.7679 -11.7679 -11.7554 -11.7554 -11.6963 -11.6963 -1.6792 -1.6792 0.3405 0.3405 1.2834 1.2834 3.8162 3.8162 4.6819 4.6819 5.6613 5.6613 6.7677 6.7677 7.0077 7.0077 8.9488 8.9488 9.7044 9.7044 10.3581 10.3581 10.9406 10.9406 11.2632 11.2632 11.5376 11.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5230 0.5230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4671-0.6276 ( 3890 PWs) bands (ev): -30.7616 -30.7616 -30.7554 -30.7554 -12.1402 -12.1402 -12.1285 -12.1285 -11.7916 -11.7916 -11.7808 -11.7808 -11.7364 -11.7364 -11.6957 -11.6957 -1.3651 -1.3651 0.1243 0.1243 1.0743 1.0743 3.5446 3.5446 5.5173 5.5173 5.6915 5.6915 5.8111 5.8111 8.3146 8.3146 8.8979 8.8979 9.2937 9.2937 9.3980 9.3980 9.8599 9.8599 11.6276 11.6276 12.3743 12.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4671-0.3138 ( 3882 PWs) bands (ev): -30.7617 -30.7617 -30.7554 -30.7554 -12.1395 -12.1395 -12.1219 -12.1219 -11.7902 -11.7902 -11.7735 -11.7735 -11.7427 -11.7427 -11.7004 -11.7004 -1.4557 -1.4557 -0.1237 -0.1237 1.5900 1.5900 3.5591 3.5591 5.2393 5.2393 5.7068 5.7068 5.9566 5.9566 7.7316 7.7316 8.6930 8.6930 9.1107 9.1107 10.1499 10.1499 10.5140 10.5140 11.8775 11.8776 12.2574 12.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4671 0.0000 ( 3884 PWs) bands (ev): -30.7617 -30.7617 -30.7554 -30.7554 -12.1382 -12.1382 -12.1159 -12.1159 -11.7872 -11.7872 -11.7638 -11.7638 -11.7523 -11.7523 -11.7060 -11.7060 -1.5432 -1.5432 -0.2687 -0.2687 2.0350 2.0350 3.7038 3.7038 4.6026 4.6026 6.0006 6.0006 6.3372 6.3372 6.8883 6.8883 8.5809 8.5809 9.1214 9.1214 11.0320 11.0320 11.2499 11.2499 11.7029 11.7029 12.0930 12.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6951-0.4184 ( 3886 PWs) bands (ev): -30.7603 -30.7603 -30.7549 -30.7549 -12.1417 -12.1417 -12.1306 -12.1306 -11.7931 -11.7931 -11.7832 -11.7832 -11.7444 -11.7444 -11.7039 -11.7039 -1.2111 -1.2111 0.1430 0.1430 1.1806 1.1806 3.4820 3.4820 5.0395 5.0395 5.3811 5.3811 6.0513 6.0513 7.7512 7.7512 8.4233 8.4233 8.5933 8.5933 10.4153 10.4153 10.7901 10.7901 11.7851 11.7851 11.8556 11.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6951-0.1046 ( 3877 PWs) bands (ev): -30.7595 -30.7595 -30.7541 -30.7541 -12.1444 -12.1444 -12.1291 -12.1291 -11.7974 -11.7974 -11.7819 -11.7819 -11.7546 -11.7546 -11.7093 -11.7093 -1.1619 -1.1619 0.2496 0.2496 1.3816 1.3816 3.1892 3.1892 4.6786 4.6786 5.5137 5.5137 6.3282 6.3282 6.8466 6.8466 8.1123 8.1123 8.5941 8.5941 10.4952 10.4952 11.3475 11.3475 11.8565 11.8565 12.7357 12.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-11.7815 -11.7408 -11.7408 -11.7020 -11.7020 -1.2681 -1.2681 -0.0119 -0.0119 1.2874 1.2874 3.5745 3.5745 5.1436 5.1436 5.4879 5.4879 5.9953 5.9953 7.9885 7.9885 8.5362 8.5362 8.6542 8.6542 10.2315 10.2315 10.5153 10.5153 11.7831 11.7831 12.2152 12.2153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6951-1.6736 ( 3880 PWs) bands (ev): -30.7622 -30.7622 -30.7568 -30.7568 -12.1342 -12.1342 -12.1175 -12.1175 -11.7852 -11.7852 -11.7663 -11.7663 -11.7357 -11.7357 -11.7006 -11.7006 -1.5544 -1.5544 -0.5494 -0.5494 2.0367 2.0367 3.7364 3.7364 5.4545 5.4545 5.8267 5.8267 6.0958 6.0958 8.1763 8.1763 8.3716 8.3716 9.2446 9.2446 9.4306 9.4306 11.0143 11.0143 11.6627 11.6627 12.4238 12.4239 occupation numbers 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0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6951-1.0460 ( 3882 PWs) bands (ev): -30.7629 -30.7629 -30.7575 -30.7575 -12.1300 -12.1300 -12.1085 -12.1085 -11.7794 -11.7794 -11.7529 -11.7529 -11.7378 -11.7378 -11.7048 -11.7048 -1.7355 -1.7355 -0.7810 -0.7810 2.5471 2.5471 3.9481 3.9481 5.3447 5.3447 5.7678 5.7678 6.4433 6.4433 7.7262 7.7262 8.5567 8.5567 9.5003 9.5003 9.6159 9.6159 11.0409 11.0409 11.7130 11.7130 12.1759 12.1760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6951-0.7322 ( 3883 PWs) bands (ev): -30.7617 -30.7617 -30.7563 -30.7563 -12.1365 -12.1365 -12.1223 -12.1223 -11.7875 -11.7875 -11.7727 -11.7727 -11.7363 -11.7363 -11.7000 -11.7000 -1.4484 -1.4484 -0.3849 -0.3849 1.7476 1.7476 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-30.7585 -30.7554 -30.7554 -12.1408 -12.1408 -12.1330 -12.1330 -11.7956 -11.7956 -11.7839 -11.7839 -11.7434 -11.7434 -11.7164 -11.7164 -0.9763 -0.9763 -0.2556 -0.2556 1.7504 1.7504 3.1820 3.1820 4.9117 4.9117 5.2699 5.2699 6.2643 6.2643 7.4175 7.4175 7.7758 7.7758 8.0653 8.0653 10.9531 10.9531 11.5807 11.5807 11.8802 11.8802 12.3932 12.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9232 0.7322 ( 3870 PWs) bands (ev): -30.7609 -30.7609 -30.7578 -30.7578 -12.1295 -12.1295 -12.1182 -12.1182 -11.7805 -11.7805 -11.7621 -11.7621 -11.7376 -11.7376 -11.7117 -11.7117 -1.4211 -1.4211 -0.8724 -0.8724 2.5485 2.5485 3.8526 3.8526 4.9767 4.9767 5.4648 5.4648 6.4856 6.4856 7.7339 7.7339 8.2661 8.2661 8.9123 8.9123 9.9618 9.9618 11.6648 11.6648 12.1168 12.1169 12.2823 12.2824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9232-1.4644 ( 3888 PWs) bands (ev): -30.7630 -30.7630 -30.7598 -30.7598 -12.1184 -12.1184 -12.1039 -12.1039 -11.7660 -11.7660 -11.7398 -11.7398 -11.7325 -11.7325 -11.7112 -11.7112 -1.7998 -1.7998 -1.2936 -1.2936 3.2926 3.2926 4.3176 4.3176 5.2027 5.2027 5.8610 5.8610 7.0154 7.0154 7.8021 7.8021 8.2226 8.2226 9.5897 9.5897 9.7417 9.7417 10.0868 10.0868 11.7543 11.7543 12.3035 12.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0663 0.0663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9232-1.1506 ( 3892 PWs) bands (ev): -30.7634 -30.7634 -30.7602 -30.7602 -12.1165 -12.1165 -12.1013 -12.1013 -11.7630 -11.7630 -11.7372 -11.7372 -11.7292 -11.7292 -11.7125 -11.7125 -1.8629 -1.8629 -1.3585 -1.3585 3.3789 3.3789 4.4860 4.4860 5.3359 5.3359 5.7793 5.7793 7.2405 7.2405 7.6685 7.6685 8.3085 8.3085 9.1085 9.1085 9.9995 9.9995 10.2906 10.2906 11.7582 11.7582 12.1577 12.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9232-0.8368 ( 3878 PWs) bands (ev): -30.7618 -30.7618 -30.7586 -30.7586 -12.1253 -12.1253 -12.1127 -12.1127 -11.7752 -11.7752 -11.7538 -11.7538 -11.7358 -11.7358 -11.7108 -11.7108 -1.5702 -1.5702 -1.0459 -1.0459 2.8536 2.8536 3.9970 3.9970 5.0558 5.0558 5.6063 5.6063 6.6302 6.6302 7.8220 7.8220 8.3629 8.3629 9.2976 9.2976 9.5484 9.5484 10.9804 10.9804 11.9975 11.9975 12.4576 12.4576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9232-0.5230 ( 3885 PWs) bands (ev): -30.7593 -30.7593 -30.7562 -30.7562 -12.1376 -12.1376 -12.1287 -12.1287 -11.7909 -11.7909 -11.7776 -11.7776 -11.7416 -11.7416 -11.7149 -11.7149 -1.1122 -1.1122 -0.4649 -0.4649 1.9735 1.9735 3.4296 3.4296 4.8987 4.8987 5.3129 5.3129 6.3024 6.3024 7.5116 7.5116 7.9968 7.9968 8.2479 8.2479 11.1537 11.1537 11.3175 11.3175 11.8912 11.8912 12.3795 12.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2172-1.2552 ( 3896 PWs) bands (ev): -30.7549 -30.7549 -30.7549 -30.7549 -12.1458 -12.1458 -12.1458 -12.1458 -11.8047 -11.8047 -11.8047 -11.8047 -11.7330 -11.7330 -11.7330 -11.7330 -0.2515 -0.2515 -0.2515 -0.2515 1.9771 1.9771 1.9771 1.9771 5.1622 5.1622 5.1622 5.1622 6.7823 6.7823 6.7823 6.7823 7.0617 7.0617 7.0617 7.0617 11.1409 11.1409 11.1409 11.1409 12.6909 12.6909 12.6909 12.6909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2172-0.9414 ( 3890 PWs) bands (ev): -30.7559 -30.7559 -30.7559 -30.7559 -12.1430 -12.1430 -12.1383 -12.1383 -11.8009 -11.8009 -11.7923 -11.7923 -11.7342 -11.7342 -11.7306 -11.7306 -0.4996 -0.4996 -0.4996 -0.4996 2.2784 2.2784 2.2831 2.2831 5.1421 5.1421 5.1443 5.1443 6.6376 6.6376 6.6495 6.6495 7.5809 7.5809 7.5844 7.5844 11.1312 11.1312 11.1338 11.1338 13.0651 13.0652 13.0656 13.0657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2172-0.6276 ( 3876 PWs) bands (ev): -30.7586 -30.7586 -30.7586 -30.7586 -12.1303 -12.1303 -12.1234 -12.1234 -11.7839 -11.7839 -11.7663 -11.7663 -11.7350 -11.7350 -11.7249 -11.7249 -1.0470 -1.0470 -1.0465 -1.0465 3.0700 3.0700 3.0767 3.0767 5.0711 5.0711 5.0743 5.0743 6.8931 6.8931 6.9061 6.9061 8.2748 8.2748 8.2771 8.2771 11.5801 11.5802 11.5864 11.5864 12.0231 12.0231 12.0236 12.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2172-0.3138 ( 3892 PWs) bands (ev): -30.7613 -30.7613 -30.7613 -30.7613 -12.1141 -12.1141 -12.1090 -12.1090 -11.7625 -11.7625 -11.7404 -11.7404 -11.7338 -11.7338 -11.7172 -11.7172 -1.5441 -1.5441 -1.5436 -1.5436 3.8631 3.8631 3.8693 3.8693 5.2985 5.2985 5.2991 5.2991 7.3571 7.3571 7.3669 7.3669 8.9037 8.9037 8.9050 8.9050 10.0072 10.0072 10.0174 10.0174 12.2554 12.2555 12.2640 12.2640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2172-2.5103 ( 3906 PWs) bands (ev): -30.7624 -30.7624 -30.7624 -30.7624 -12.1049 -12.1049 -12.1049 -12.1049 -11.7463 -11.7463 -11.7463 -11.7463 -11.7177 -11.7177 -11.7177 -11.7177 -1.7394 -1.7394 -1.7394 -1.7394 4.0579 4.0579 4.0579 4.0579 5.8785 5.8785 5.8785 5.8785 7.6351 7.6351 7.6351 7.6351 8.1042 8.1042 8.1042 8.1042 10.7477 10.7477 10.7477 10.7477 11.6821 11.6821 11.6821 11.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7057 ev ! total energy = -195.96045282 Ry Harris-Foulkes estimate = -195.96045282 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -41.67639891 Ry hartree contribution = 35.23174647 Ry xc contribution = -49.45755255 Ry ewald contribution = -140.05811584 Ry smearing contrib. (-TS) = -0.00013199 Ry convergence has been achieved in 7 iterations Writing output data file CaSi2.save init_run : 8.36s CPU 8.72s WALL ( 1 calls) electrons : 204.36s CPU 211.09s WALL ( 1 calls) Called by init_run: wfcinit : 8.08s CPU 8.27s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 176.21s CPU 182.30s WALL ( 8 calls) sum_band : 27.38s CPU 27.59s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.05s WALL ( 8 calls) newd : 0.69s CPU 0.71s WALL ( 8 calls) mix_rho : 0.03s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.33s WALL ( 2244 calls) cegterg : 169.38s CPU 171.04s WALL ( 1056 calls) Called by sum_band: sum_band:bec : 6.51s CPU 6.54s WALL ( 1056 calls) addusdens : 0.33s CPU 0.33s WALL ( 8 calls) Called by *egterg: h_psi : 128.30s CPU 129.36s WALL ( 6484 calls) s_psi : 5.78s CPU 5.90s WALL ( 6484 calls) g_psi : 0.14s CPU 0.14s WALL ( 5296 calls) cdiaghg : 33.97s CPU 34.56s WALL ( 6220 calls) cegterg:over : 3.04s CPU 3.02s WALL ( 5296 calls) cegterg:upda : 2.89s CPU 2.94s WALL ( 5296 calls) cegterg:last : 0.78s CPU 0.76s WALL ( 1098 calls) cdiaghg:chol : 2.02s CPU 2.02s WALL ( 6220 calls) cdiaghg:inve : 1.02s CPU 1.12s WALL ( 6220 calls) cdiaghg:para : 1.92s CPU 1.95s WALL ( 12440 calls) Called by h_psi: h_psi:vloc : 115.68s CPU 116.65s WALL ( 6484 calls) h_psi:vnl : 12.46s CPU 12.56s WALL ( 6484 calls) add_vuspsi : 7.16s CPU 7.09s WALL ( 6484 calls) General routines calbec : 6.72s CPU 6.91s WALL ( 7540 calls) fft : 0.11s CPU 0.10s WALL ( 242 calls) ffts : 0.03s CPU 0.02s WALL ( 64 calls) fftw : 125.69s CPU 126.98s WALL ( 703372 calls) interpolate : 0.06s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 40.15s CPU 40.01s WALL ( 703678 calls) PWSCF : 3m39.24s CPU 3m56.58s WALL This run was terminated on: 16:32: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=