Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:35:11 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 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 28 28 8 1219 1219 202 Max 29 29 9 1230 1230 207 Sum 1019 1019 315 43993 43993 7389 bravais-lattice index = 14 lattice parameter (alat) = 6.6545 a.u. unit-cell volume = 455.3057 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.654536 celldm(2)= 1.000000 celldm(3)= 1.729128 celldm(4)= 0.109235 celldm(5)= 0.109235 celldm(6)= -0.409769 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.409769 0.912189 0.000000 ) a(3) = ( 0.188881 0.291911 1.693811 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.449215 -0.188930 ) b(2) = ( 0.000000 1.096264 -0.188930 ) b(3) = ( 0.000000 0.000000 0.590385 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion 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 = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1475962), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2951924), wk = 0.0039062 k( 4) = ( 0.0000000 0.1370329 -0.0236162), wk = 0.0078125 k( 5) = ( 0.0000000 0.1370329 0.1239800), wk = 0.0078125 k( 6) = ( 0.0000000 0.1370329 -0.3188086), wk = 0.0078125 k( 7) = ( 0.0000000 0.1370329 -0.1712124), wk = 0.0078125 k( 8) = ( 0.0000000 0.2740659 -0.0472325), wk = 0.0078125 k( 9) = ( 0.0000000 0.2740659 0.1003637), wk = 0.0078125 k( 10) = ( 0.0000000 0.2740659 -0.3424248), wk = 0.0078125 k( 11) = ( 0.0000000 0.2740659 -0.1948286), wk = 0.0078125 k( 12) = ( 0.0000000 0.4110988 -0.0708487), wk = 0.0078125 k( 13) = ( 0.0000000 0.4110988 0.0767475), wk = 0.0078125 k( 14) = ( 0.0000000 0.4110988 -0.3660411), wk = 0.0078125 k( 15) = ( 0.0000000 0.4110988 -0.2184449), wk = 0.0078125 k( 16) = ( 0.0000000 -0.5481318 0.0944649), wk = 0.0039062 k( 17) = ( 0.0000000 -0.5481318 0.2420611), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5481318 -0.2007275), wk = 0.0039062 k( 19) = ( 0.1250000 0.0561518 -0.0236162), wk = 0.0078125 k( 20) = ( 0.1250000 0.0561518 0.1239800), wk = 0.0078125 k( 21) = ( 0.1250000 0.0561518 -0.3188086), wk = 0.0078125 k( 22) = ( 0.1250000 0.0561518 -0.1712124), wk = 0.0078125 k( 23) = ( 0.1250000 0.1931848 -0.0472325), wk = 0.0078125 k( 24) = ( 0.1250000 0.1931848 0.1003637), wk = 0.0078125 k( 25) = ( 0.1250000 0.1931848 -0.3424248), wk = 0.0078125 k( 26) = ( 0.1250000 0.1931848 -0.1948286), wk = 0.0078125 k( 27) = ( 0.1250000 0.3302177 -0.0708487), wk = 0.0078125 k( 28) = ( 0.1250000 0.3302177 0.0767475), wk = 0.0078125 k( 29) = ( 0.1250000 0.3302177 -0.3660411), wk = 0.0078125 k( 30) = ( 0.1250000 0.3302177 -0.2184449), wk = 0.0078125 k( 31) = ( 0.1250000 0.4672507 -0.0944649), wk = 0.0078125 k( 32) = ( 0.1250000 0.4672507 0.0531313), wk = 0.0078125 k( 33) = ( 0.1250000 0.4672507 -0.3896573), wk = 0.0078125 k( 34) = ( 0.1250000 0.4672507 -0.2420611), wk = 0.0078125 k( 35) = ( 0.1250000 -0.4919800 0.0708487), wk = 0.0078125 k( 36) = ( 0.1250000 -0.4919800 0.2184449), wk = 0.0078125 k( 37) = ( 0.1250000 -0.4919800 -0.2243437), wk = 0.0078125 k( 38) = ( 0.1250000 -0.4919800 -0.0767475), wk = 0.0078125 k( 39) = ( 0.1250000 -0.3549470 0.0472325), wk = 0.0078125 k( 40) = ( 0.1250000 -0.3549470 0.1948286), wk = 0.0078125 k( 41) = ( 0.1250000 -0.3549470 -0.2479599), wk = 0.0078125 k( 42) = ( 0.1250000 -0.3549470 -0.1003637), wk = 0.0078125 k( 43) = ( 0.1250000 -0.2179141 0.0236162), wk = 0.0078125 k( 44) = ( 0.1250000 -0.2179141 0.1712124), wk = 0.0078125 k( 45) = ( 0.1250000 -0.2179141 -0.2715762), wk = 0.0078125 k( 46) = ( 0.1250000 -0.2179141 -0.1239800), wk = 0.0078125 k( 47) = ( 0.1250000 -0.0808811 0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.0808811 0.1475962), wk = 0.0078125 k( 49) = ( 0.1250000 -0.0808811 -0.2951924), wk = 0.0078125 k( 50) = ( 0.1250000 -0.0808811 -0.1475962), wk = 0.0078125 k( 51) = ( 0.2500000 0.1123037 -0.0472325), wk = 0.0078125 k( 52) = ( 0.2500000 0.1123037 0.1003637), wk = 0.0078125 k( 53) = ( 0.2500000 0.1123037 -0.3424248), wk = 0.0078125 k( 54) = ( 0.2500000 0.1123037 -0.1948286), wk = 0.0078125 k( 55) = ( 0.2500000 0.2493366 -0.0708487), wk = 0.0078125 k( 56) = ( 0.2500000 0.2493366 0.0767475), wk = 0.0078125 k( 57) = ( 0.2500000 0.2493366 -0.3660411), wk = 0.0078125 k( 58) = ( 0.2500000 0.2493366 -0.2184449), wk = 0.0078125 k( 59) = ( 0.2500000 0.3863696 -0.0944649), wk = 0.0078125 k( 60) = ( 0.2500000 0.3863696 0.0531313), wk = 0.0078125 k( 61) = ( 0.2500000 0.3863696 -0.3896573), wk = 0.0078125 k( 62) = ( 0.2500000 0.3863696 -0.2420611), wk = 0.0078125 k( 63) = ( 0.2500000 0.5234025 -0.1180811), wk = 0.0078125 k( 64) = ( 0.2500000 0.5234025 0.0295150), wk = 0.0078125 k( 65) = ( 0.2500000 0.5234025 -0.4132735), wk = 0.0078125 k( 66) = ( 0.2500000 0.5234025 -0.2656773), wk = 0.0078125 k( 67) = ( 0.2500000 -0.4358281 0.0472325), wk = 0.0078125 k( 68) = ( 0.2500000 -0.4358281 0.1948286), wk = 0.0078125 k( 69) = ( 0.2500000 -0.4358281 -0.2479599), wk = 0.0078125 k( 70) = ( 0.2500000 -0.4358281 -0.1003637), wk = 0.0078125 k( 71) = ( 0.2500000 -0.2987952 0.0236162), wk = 0.0078125 k( 72) = ( 0.2500000 -0.2987952 0.1712124), wk = 0.0078125 k( 73) = ( 0.2500000 -0.2987952 -0.2715762), wk = 0.0078125 k( 74) = ( 0.2500000 -0.2987952 -0.1239800), wk = 0.0078125 k( 75) = ( 0.2500000 -0.1617622 0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.1617622 0.1475962), wk = 0.0078125 k( 77) = ( 0.2500000 -0.1617622 -0.2951924), wk = 0.0078125 k( 78) = ( 0.2500000 -0.1617622 -0.1475962), wk = 0.0078125 k( 79) = ( 0.2500000 -0.0247293 -0.0236162), wk = 0.0078125 k( 80) = ( 0.2500000 -0.0247293 0.1239800), wk = 0.0078125 k( 81) = ( 0.2500000 -0.0247293 -0.3188086), wk = 0.0078125 k( 82) = ( 0.2500000 -0.0247293 -0.1712124), wk = 0.0078125 k( 83) = ( 0.3750000 0.1684555 -0.0708487), wk = 0.0078125 k( 84) = ( 0.3750000 0.1684555 0.0767475), wk = 0.0078125 k( 85) = ( 0.3750000 0.1684555 -0.3660411), wk = 0.0078125 k( 86) = ( 0.3750000 0.1684555 -0.2184449), wk = 0.0078125 k( 87) = ( 0.3750000 0.3054885 -0.0944649), wk = 0.0078125 k( 88) = ( 0.3750000 0.3054885 0.0531313), wk = 0.0078125 k( 89) = ( 0.3750000 0.3054885 -0.3896573), wk = 0.0078125 k( 90) = ( 0.3750000 0.3054885 -0.2420611), wk = 0.0078125 k( 91) = ( 0.3750000 0.4425214 -0.1180811), wk = 0.0078125 k( 92) = ( 0.3750000 0.4425214 0.0295150), wk = 0.0078125 k( 93) = ( 0.3750000 0.4425214 -0.4132735), wk = 0.0078125 k( 94) = ( 0.3750000 0.4425214 -0.2656773), wk = 0.0078125 k( 95) = ( 0.3750000 0.5795544 -0.1416974), wk = 0.0078125 k( 96) = ( 0.3750000 0.5795544 0.0058988), wk = 0.0078125 k( 97) = ( 0.3750000 0.5795544 -0.4368898), wk = 0.0078125 k( 98) = ( 0.3750000 0.5795544 -0.2892936), wk = 0.0078125 k( 99) = ( 0.3750000 -0.3796763 0.0236162), wk = 0.0078125 k( 100) = ( 0.3750000 -0.3796763 0.1712124), wk = 0.0078125 k( 101) = ( 0.3750000 -0.3796763 -0.2715762), wk = 0.0078125 k( 102) = ( 0.3750000 -0.3796763 -0.1239800), wk = 0.0078125 k( 103) = ( 0.3750000 -0.2426433 0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.2426433 0.1475962), wk = 0.0078125 k( 105) = ( 0.3750000 -0.2426433 -0.2951924), wk = 0.0078125 k( 106) = ( 0.3750000 -0.2426433 -0.1475962), wk = 0.0078125 k( 107) = ( 0.3750000 -0.1056104 -0.0236162), wk = 0.0078125 k( 108) = ( 0.3750000 -0.1056104 0.1239800), wk = 0.0078125 k( 109) = ( 0.3750000 -0.1056104 -0.3188086), wk = 0.0078125 k( 110) = ( 0.3750000 -0.1056104 -0.1712124), wk = 0.0078125 k( 111) = ( 0.3750000 0.0314226 -0.0472325), wk = 0.0078125 k( 112) = ( 0.3750000 0.0314226 0.1003637), wk = 0.0078125 k( 113) = ( 0.3750000 0.0314226 -0.3424248), wk = 0.0078125 k( 114) = ( 0.3750000 0.0314226 -0.1948286), wk = 0.0078125 k( 115) = ( -0.5000000 -0.2246074 0.0944649), wk = 0.0039062 k( 116) = ( -0.5000000 -0.2246074 0.2420611), wk = 0.0078125 k( 117) = ( -0.5000000 -0.2246074 -0.2007275), wk = 0.0039062 k( 118) = ( -0.5000000 -0.0875744 0.0708487), wk = 0.0078125 k( 119) = ( -0.5000000 -0.0875744 0.2184449), wk = 0.0078125 k( 120) = ( -0.5000000 -0.0875744 -0.2243437), wk = 0.0078125 k( 121) = ( -0.5000000 -0.0875744 -0.0767475), wk = 0.0078125 k( 122) = ( -0.5000000 0.0494585 0.0472325), wk = 0.0078125 k( 123) = ( -0.5000000 0.0494585 0.1948286), wk = 0.0078125 k( 124) = ( -0.5000000 0.0494585 -0.2479599), wk = 0.0078125 k( 125) = ( -0.5000000 0.0494585 -0.1003637), wk = 0.0078125 k( 126) = ( -0.5000000 0.1864915 0.0236162), wk = 0.0078125 k( 127) = ( -0.5000000 0.1864915 0.1712124), wk = 0.0078125 k( 128) = ( -0.5000000 0.1864915 -0.2715762), wk = 0.0078125 k( 129) = ( -0.5000000 0.1864915 -0.1239800), wk = 0.0078125 k( 130) = ( -0.5000000 -0.7727392 0.1889298), wk = 0.0039062 k( 131) = ( -0.5000000 -0.7727392 0.3365260), wk = 0.0078125 k( 132) = ( -0.5000000 -0.7727392 -0.1062626), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0078125 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0078125 k( 8) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0078125 k( 9) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0078125 k( 12) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0078125 k( 13) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0078125 k( 15) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0078125 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0078125 k( 20) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0078125 k( 21) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0078125 k( 22) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0078125 k( 23) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0078125 k( 24) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 25) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0078125 k( 26) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0078125 k( 27) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0078125 k( 28) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0078125 k( 30) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0078125 k( 31) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0078125 k( 32) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 33) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0078125 k( 34) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0078125 k( 35) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0078125 k( 36) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 37) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125 k( 38) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0078125 k( 39) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0078125 k( 40) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0078125 k( 41) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0078125 k( 42) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0078125 k( 43) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0078125 k( 44) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 45) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0078125 k( 46) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0078125 k( 47) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0078125 k( 51) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0078125 k( 52) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 53) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 54) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0078125 k( 55) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 57) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0078125 k( 58) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0078125 k( 59) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0078125 k( 60) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 61) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 62) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0078125 k( 63) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0078125 k( 64) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0078125 k( 65) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0078125 k( 66) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0078125 k( 67) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0078125 k( 68) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 69) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0078125 k( 70) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0078125 k( 71) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0078125 k( 72) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 73) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0078125 k( 74) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0078125 k( 75) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 77) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0078125 k( 78) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0078125 k( 79) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0078125 k( 80) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 81) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0078125 k( 82) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0078125 k( 83) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0078125 k( 84) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0078125 k( 85) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0078125 k( 86) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0078125 k( 87) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0078125 k( 88) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0078125 k( 89) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0078125 k( 90) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0078125 k( 91) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0078125 k( 92) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0078125 k( 93) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0078125 k( 94) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0078125 k( 95) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0078125 k( 96) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0078125 k( 97) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0078125 k( 98) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0078125 k( 99) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0078125 k( 100) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 101) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0078125 k( 102) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0078125 k( 103) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 105) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0078125 k( 106) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0078125 k( 107) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0078125 k( 108) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 109) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0078125 k( 110) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0078125 k( 111) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0078125 k( 112) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 113) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0078125 k( 114) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0078125 k( 115) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039062 k( 116) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 117) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062 k( 118) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0078125 k( 119) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0078125 k( 120) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125 k( 121) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0078125 k( 122) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0078125 k( 123) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 124) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125 k( 125) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0078125 k( 126) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0078125 k( 127) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 128) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125 k( 129) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0078125 k( 130) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 131) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 43993 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 338, 48) NL pseudopotentials 0.35 Mb ( 169, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1220) G-vector shells 0.01 Mb ( 1118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 338, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 39.99710, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 51.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 21.7 secs total energy = -382.26207151 Ry Harris-Foulkes estimate = -385.01968588 Ry estimated scf accuracy < 3.29403922 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-03, avg # of iterations = 4.5 total cpu time spent up to now is 42.6 secs total energy = -378.69617723 Ry Harris-Foulkes estimate = -390.94749984 Ry estimated scf accuracy < 49.73641215 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-03, avg # of iterations = 4.0 total cpu time spent up to now is 60.3 secs total energy = -384.39627654 Ry Harris-Foulkes estimate = -384.45056505 Ry estimated scf accuracy < 0.29918635 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-04, avg # of iterations = 1.6 total cpu time spent up to now is 70.8 secs total energy = -384.39789513 Ry Harris-Foulkes estimate = -384.41104420 Ry estimated scf accuracy < 0.17282557 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 1.3 total cpu time spent up to now is 81.1 secs total energy = -384.37068998 Ry Harris-Foulkes estimate = -384.42687150 Ry estimated scf accuracy < 1.17211150 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 2.9 total cpu time spent up to now is 93.2 secs total energy = -384.40229068 Ry Harris-Foulkes estimate = -384.40248703 Ry estimated scf accuracy < 0.00275886 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 5.1 total cpu time spent up to now is 112.8 secs total energy = -384.40400755 Ry Harris-Foulkes estimate = -384.40553430 Ry estimated scf accuracy < 0.00791793 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 2.8 total cpu time spent up to now is 125.5 secs total energy = -384.40404401 Ry Harris-Foulkes estimate = -384.40448613 Ry estimated scf accuracy < 0.00136996 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 3.6 total cpu time spent up to now is 138.9 secs total energy = -384.40429481 Ry Harris-Foulkes estimate = -384.40431956 Ry estimated scf accuracy < 0.00008591 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.6 total cpu time spent up to now is 152.7 secs total energy = -384.40431088 Ry Harris-Foulkes estimate = -384.40431495 Ry estimated scf accuracy < 0.00001016 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 4.1 total cpu time spent up to now is 168.3 secs total energy = -384.40431424 Ry Harris-Foulkes estimate = -384.40431576 Ry estimated scf accuracy < 0.00000747 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 178.3 secs total energy = -384.40431415 Ry Harris-Foulkes estimate = -384.40431462 Ry estimated scf accuracy < 0.00000166 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 3.9 total cpu time spent up to now is 192.9 secs total energy = -384.40431461 Ry Harris-Foulkes estimate = -384.40431466 Ry estimated scf accuracy < 0.00000024 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-10, avg # of iterations = 1.5 total cpu time spent up to now is 203.1 secs total energy = -384.40431461 Ry Harris-Foulkes estimate = -384.40431462 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.7 total cpu time spent up to now is 216.6 secs total energy = -384.40431462 Ry Harris-Foulkes estimate = -384.40431462 Ry estimated scf accuracy < 0.00000028 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.0 total cpu time spent up to now is 226.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5513 PWs) bands (ev): -60.4521 -60.4521 -60.4431 -60.4431 -32.5397 -32.5397 -32.5119 -32.5119 -31.6229 -31.6229 -31.5798 -31.5798 -31.4833 -31.4833 -31.4659 -31.4659 -3.9221 -3.9221 -2.5065 -2.5065 3.9495 3.9495 6.7545 6.7545 6.8506 6.8506 8.7623 8.7623 9.0320 9.0320 9.0646 9.0646 9.1340 9.1340 9.8316 9.8316 9.9043 9.9043 10.2220 10.2220 10.2843 10.2843 10.9598 10.9598 11.0368 11.0368 12.1023 12.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3772 0.3772 0.0021 0.0021 0.0000 0.0000 k = 0.0000 0.0000 0.1476 ( 5515 PWs) bands (ev): -60.4491 -60.4491 -60.4463 -60.4463 -32.5356 -32.5356 -32.5155 -32.5155 -31.6167 -31.6167 -31.5857 -31.5857 -31.4812 -31.4812 -31.4691 -31.4691 -3.7578 -3.7578 -2.7749 -2.7749 4.5312 4.5312 6.9348 6.9348 7.0061 7.0061 7.7070 7.7070 8.2424 8.2424 8.3680 8.3680 9.7503 9.7503 10.0208 10.0208 10.2376 10.2376 10.5735 10.5735 10.7961 10.7961 10.9455 10.9455 11.0806 11.0806 11.5153 11.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6348 0.6348 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.0000-0.2952 ( 5524 PWs) bands (ev): -60.4481 -60.4481 -60.4481 -60.4481 -32.5253 -32.5253 -32.5253 -32.5253 -31.6010 -31.6010 -31.6010 -31.6010 -31.4758 -31.4758 -31.4758 -31.4758 -3.3146 -3.3146 -3.3146 -3.3146 5.9702 5.9702 5.9702 5.9702 7.3320 7.3320 7.3320 7.3320 7.6743 7.6743 7.6743 7.6743 10.2894 10.2894 10.2894 10.2894 10.5215 10.5215 10.5215 10.5215 10.6236 10.6236 10.6236 10.6236 11.5624 11.5624 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1370-0.0236 ( 5519 PWs) bands (ev): -60.4505 -60.4505 -60.4452 -60.4452 -32.5406 -32.5406 -32.5127 -32.5127 -31.6237 -31.6237 -31.5805 -31.5805 -31.4849 -31.4849 -31.4672 -31.4672 -3.7837 -3.7837 -2.4895 -2.4895 4.1644 4.1644 6.5863 6.5863 6.8192 6.8192 7.7428 7.7428 8.3689 8.3689 8.6607 8.6607 9.3039 9.3039 10.0739 10.0739 10.3131 10.3131 10.5614 10.5614 10.6247 10.6247 11.0209 11.0209 11.0580 11.0580 12.0657 12.0657 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0067 0.0004 0.0004 0.0000 0.0000 k = 0.0000 0.1370 0.1240 ( 5534 PWs) bands (ev): -60.4500 -60.4500 -60.4478 -60.4478 -32.5367 -32.5367 -32.5163 -32.5163 -31.6178 -31.6178 -31.5865 -31.5865 -31.4828 -31.4828 -31.4706 -31.4706 -3.7019 -3.7019 -2.6184 -2.6184 4.3923 4.3923 6.7650 6.7650 6.9505 6.9505 7.2372 7.2372 8.2246 8.2246 8.3304 8.3304 9.6892 9.6892 10.2806 10.2806 10.3183 10.3183 10.5100 10.5100 10.7189 10.7189 11.0454 11.0454 11.1570 11.1570 11.6419 11.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1370-0.3188 ( 5520 PWs) bands (ev): -60.4485 -60.4485 -60.4473 -60.4473 -32.5266 -32.5266 -32.5257 -32.5257 -31.6025 -31.6025 -31.6009 -31.6009 -31.4777 -31.4777 -31.4766 -31.4766 -3.3380 -3.3380 -3.0939 -3.0939 5.4900 5.4900 6.2410 6.2410 7.1823 7.1823 7.2603 7.2603 7.3458 7.3458 7.7141 7.7141 10.1951 10.1951 10.2680 10.2680 10.5436 10.5436 10.5985 10.5985 10.6806 10.6806 10.7761 10.7761 11.4340 11.4340 11.6187 11.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1370-0.1712 ( 5513 PWs) bands (ev): -60.4497 -60.4497 -60.4450 -60.4450 -32.5359 -32.5359 -32.5167 -32.5167 -31.6170 -31.6170 -31.5866 -31.5866 -31.4830 -31.4830 -31.4701 -31.4701 -3.5561 -3.5561 -2.8325 -2.8325 4.9429 4.9429 6.7144 6.7144 6.9431 6.9431 7.0641 7.0641 7.7639 7.7639 8.0899 8.0899 9.7807 9.7807 10.1371 10.1371 10.4128 10.4128 10.6982 10.6982 10.8748 10.8748 10.9523 10.9523 11.3230 11.3230 11.4575 11.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.5131 0.5131 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2741-0.0472 ( 5513 PWs) bands (ev): -60.4497 -60.4497 -60.4446 -60.4446 -32.5420 -32.5420 -32.5151 -32.5151 -31.6251 -31.6251 -31.5825 -31.5825 -31.4887 -31.4887 -31.4697 -31.4697 -3.4107 -3.4107 -2.4521 -2.4521 4.7429 4.7429 6.0121 6.0121 6.3365 6.3365 6.8274 6.8274 7.5374 7.5374 8.2005 8.2005 9.2771 9.2771 10.2945 10.2945 10.6933 10.6933 10.7664 10.7664 10.9905 10.9905 11.1123 11.1123 11.5317 11.5317 12.0681 12.0681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0597 0.0597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2741 0.1004 ( 5510 PWs) bands (ev): -60.4487 -60.4487 -60.4453 -60.4453 -32.5381 -32.5381 -32.5184 -32.5184 -31.6191 -31.6191 -31.5882 -31.5882 -31.4863 -31.4863 -31.4730 -31.4730 -3.4149 -3.4149 -2.4371 -2.4371 4.5525 4.5525 6.0083 6.0083 6.3618 6.3618 6.9120 6.9120 7.9188 7.9188 8.0676 8.0676 9.4488 9.4488 10.2744 10.2744 10.6082 10.6082 10.7599 10.7599 10.8592 10.8592 11.1832 11.1832 11.5047 11.5047 11.7683 11.7683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2741-0.3424 ( 5512 PWs) bands (ev): -60.4473 -60.4473 -60.4472 -60.4472 -32.5287 -32.5287 -32.5273 -32.5273 -31.6056 -31.6056 -31.6013 -31.6013 -31.4820 -31.4820 -31.4784 -31.4784 -3.1730 -3.1730 -2.7532 -2.7532 5.0284 5.0284 5.6630 5.6630 6.7320 6.7320 7.1491 7.1491 7.4640 7.4640 7.6668 7.6668 9.9071 9.9071 10.0699 10.0699 10.6109 10.6109 10.7199 10.7199 10.9512 10.9512 11.1738 11.1738 11.3013 11.3013 11.7282 11.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5339 0.5339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2741-0.1948 ( 5499 PWs) bands (ev): -60.4479 -60.4479 -60.4447 -60.4447 -32.5374 -32.5374 -32.5189 -32.5189 -31.6184 -31.6184 -31.5885 -31.5885 -31.4865 -31.4865 -31.4726 -31.4726 -3.1580 -3.1580 -2.7783 -2.7783 5.3216 5.3216 5.7511 5.7511 6.4751 6.4751 6.9879 6.9879 7.1348 7.1348 7.8709 7.8709 9.5448 9.5448 10.3800 10.3800 10.5541 10.5541 10.8466 10.8466 11.1053 11.1053 11.1611 11.1611 11.3975 11.3975 11.6796 11.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4111-0.0708 ( 5504 PWs) bands (ev): -60.4492 -60.4492 -60.4434 -60.4434 -32.5434 -32.5434 -32.5175 -32.5175 -31.6266 -31.6266 -31.5844 -31.5844 -31.4925 -31.4925 -31.4720 -31.4720 -2.9426 -2.9426 -2.4446 -2.4446 4.8418 4.8418 5.5042 5.5042 5.8568 5.8568 6.7798 6.7798 6.9444 6.9444 8.0004 8.0004 9.1521 9.1521 10.4036 10.4036 10.6141 10.6141 11.0118 11.0118 11.0739 11.0739 11.1882 11.1882 11.5509 11.5509 11.8847 11.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0131 0.0131 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4111 0.0767 ( 5495 PWs) bands (ev): -60.4473 -60.4473 -60.4441 -60.4441 -32.5396 -32.5396 -32.5206 -32.5206 -31.6206 -31.6206 -31.5899 -31.5899 -31.4900 -31.4900 -31.4752 -31.4752 -3.0212 -3.0212 -2.3354 -2.3354 4.7299 4.7299 5.0611 5.0611 6.0779 6.0779 6.8718 6.8718 7.4085 7.4085 7.8146 7.8146 9.3703 9.3703 10.3304 10.3304 10.8400 10.8400 10.9350 10.9350 11.0211 11.0211 11.3142 11.3142 11.5771 11.5771 11.8317 11.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7900 0.7900 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4111-0.3660 ( 5498 PWs) bands (ev): -60.4465 -60.4465 -60.4456 -60.4456 -32.5309 -32.5309 -32.5288 -32.5288 -31.6086 -31.6086 -31.6016 -31.6016 -31.4863 -31.4863 -31.4801 -31.4801 -2.9246 -2.9246 -2.4470 -2.4470 4.6333 4.6333 4.9033 4.9033 6.5271 6.5271 7.0439 7.0439 7.4404 7.4404 7.5591 7.5591 9.8625 9.8625 9.9060 9.9060 10.8260 10.8260 10.9384 10.9384 11.0979 11.0979 11.2918 11.2918 11.5039 11.5039 11.9656 11.9656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7454 0.7454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4111-0.2184 ( 5501 PWs) bands (ev): -60.4487 -60.4487 -60.4437 -60.4437 -32.5391 -32.5391 -32.5212 -32.5212 -31.6203 -31.6203 -31.5903 -31.5903 -31.4904 -31.4904 -31.4751 -31.4751 -2.7495 -2.7495 -2.6523 -2.6523 4.6845 4.6845 5.2453 5.2453 6.6241 6.6241 6.8020 6.8020 6.9030 6.9030 7.7811 7.7811 9.3780 9.3780 10.2966 10.2966 10.6560 10.6560 10.9168 10.9168 11.1584 11.1584 11.2904 11.2904 11.4115 11.4115 11.9903 11.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9349 0.9349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5481 0.0945 ( 5506 PWs) bands (ev): -60.4493 -60.4493 -60.4437 -60.4437 -32.5441 -32.5441 -32.5185 -32.5185 -31.6273 -31.6273 -31.5853 -31.5853 -31.4942 -31.4942 -31.4730 -31.4730 -2.6342 -2.6342 -2.5298 -2.5298 4.3814 4.3814 5.5482 5.5482 6.1011 6.1011 6.6440 6.6440 6.7397 6.7397 7.9759 7.9759 9.0735 9.0735 10.3357 10.3357 10.5582 10.5582 11.0264 11.0264 11.0565 11.0565 11.2415 11.2415 11.5376 11.5376 11.8906 11.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5481 0.2421 ( 5500 PWs) bands (ev): -60.4486 -60.4486 -60.4435 -60.4435 -32.5400 -32.5400 -32.5220 -32.5220 -31.6212 -31.6212 -31.5909 -31.5909 -31.4918 -31.4918 -31.4761 -31.4761 -2.7407 -2.7407 -2.4039 -2.4039 4.3565 4.3565 5.0775 5.0775 6.2552 6.2552 6.8410 6.8410 7.0985 7.0985 7.7519 7.7519 9.3292 9.3292 10.2980 10.2980 10.8346 10.8346 11.0257 11.0257 11.0768 11.0768 11.2701 11.2701 11.5057 11.5057 11.9253 11.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0048 0.0048 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5481-0.2007 ( 5494 PWs) bands (ev): -60.4457 -60.4457 -60.4456 -60.4456 -32.5318 -32.5318 -32.5295 -32.5295 -31.6099 -31.6099 -31.6017 -31.6017 -31.4882 -31.4882 -31.4808 -31.4808 -2.7958 -2.7958 -2.3291 -2.3291 4.4584 4.4584 4.6105 4.6105 6.4670 6.4670 7.0095 7.0095 7.3427 7.3427 7.4962 7.4962 9.8553 9.8553 9.9462 9.9462 10.9955 10.9955 11.0134 11.0134 11.1188 11.1188 11.4617 11.4617 11.6272 11.6272 12.0175 12.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0422 0.0422 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0562-0.0236 ( 5519 PWs) bands (ev): -60.4505 -60.4505 -60.4452 -60.4452 -32.5406 -32.5406 -32.5127 -32.5127 -31.6237 -31.6237 -31.5805 -31.5805 -31.4849 -31.4849 -31.4672 -31.4672 -3.7837 -3.7837 -2.4895 -2.4895 4.1644 4.1644 6.5863 6.5863 6.8192 6.8192 7.7428 7.7428 8.3689 8.3689 8.6607 8.6607 9.3039 9.3039 10.0739 10.0739 10.3131 10.3131 10.5614 10.5614 10.6247 10.6247 11.0209 11.0209 11.0579 11.0579 12.0657 12.0657 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0067 0.0004 0.0004 0.0000 0.0000 k = 0.1250 0.0562 0.1240 ( 5534 PWs) bands (ev): -60.4500 -60.4500 -60.4478 -60.4478 -32.5367 -32.5367 -32.5163 -32.5163 -31.6178 -31.6178 -31.5865 -31.5865 -31.4828 -31.4828 -31.4706 -31.4706 -3.7019 -3.7019 -2.6184 -2.6184 4.3923 4.3923 6.7650 6.7650 6.9505 6.9505 7.2372 7.2372 8.2246 8.2246 8.3304 8.3304 9.6892 9.6892 10.2806 10.2806 10.3183 10.3183 10.5100 10.5100 10.7189 10.7189 11.0454 11.0454 11.1570 11.1570 11.6419 11.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0562-0.3188 ( 5520 PWs) bands (ev): -60.4485 -60.4485 -60.4473 -60.4473 -32.5266 -32.5266 -32.5257 -32.5257 -31.6025 -31.6025 -31.6010 -31.6010 -31.4777 -31.4777 -31.4765 -31.4765 -3.3380 -3.3380 -3.0939 -3.0939 5.4900 5.4900 6.2410 6.2410 7.1823 7.1823 7.2603 7.2603 7.3458 7.3458 7.7141 7.7141 10.1951 10.1951 10.2680 10.2680 10.5436 10.5436 10.5985 10.5985 10.6806 10.6806 10.7761 10.7761 11.4340 11.4340 11.6187 11.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0562-0.1712 ( 5513 PWs) bands (ev): -60.4497 -60.4497 -60.4450 -60.4450 -32.5359 -32.5359 -32.5167 -32.5167 -31.6170 -31.6170 -31.5866 -31.5866 -31.4830 -31.4830 -31.4701 -31.4701 -3.5561 -3.5561 -2.8325 -2.8325 4.9429 4.9429 6.7144 6.7144 6.9431 6.9431 7.0641 7.0641 7.7639 7.7639 8.0899 8.0899 9.7807 9.7807 10.1371 10.1371 10.4128 10.4128 10.6982 10.6982 10.8748 10.8748 10.9523 10.9523 11.3230 11.3230 11.4575 11.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.5130 0.5130 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1932-0.0472 ( 5501 PWs) bands (ev): -60.4486 -60.4486 -60.4445 -60.4445 -32.5413 -32.5413 -32.5138 -32.5138 -31.6242 -31.6242 -31.5814 -31.5814 -31.4869 -31.4869 -31.4686 -31.4686 -3.5518 -3.5518 -2.4771 -2.4771 4.5527 4.5527 6.4234 6.4234 6.5178 6.5178 7.0243 7.0243 7.7739 7.7739 7.8411 7.8411 9.5043 9.5043 10.3821 10.3821 10.6568 10.6568 10.7050 10.7050 10.8678 10.8678 11.1368 11.1368 11.3662 11.3662 11.9732 11.9732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1932 0.1004 ( 5510 PWs) bands (ev): -60.4492 -60.4492 -60.4452 -60.4452 -32.5374 -32.5374 -32.5174 -32.5174 -31.6183 -31.6183 -31.5874 -31.5874 -31.4846 -31.4846 -31.4720 -31.4720 -3.5496 -3.5496 -2.4727 -2.4727 4.4355 4.4355 6.5114 6.5114 6.6453 6.6453 6.7608 6.7608 7.7779 7.7779 8.2484 8.2484 9.6924 9.6924 10.1291 10.1291 10.4433 10.4433 10.7822 10.7822 10.8131 10.8131 11.1617 11.1617 11.4187 11.4187 11.7212 11.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1932-0.3424 ( 5520 PWs) bands (ev): -60.4482 -60.4482 -60.4477 -60.4477 -32.5278 -32.5278 -32.5266 -32.5266 -31.6036 -31.6036 -31.6018 -31.6018 -31.4794 -31.4794 -31.4786 -31.4786 -3.2781 -3.2781 -2.8388 -2.8388 5.1235 5.1235 6.1057 6.1057 6.8736 6.8736 7.0376 7.0376 7.3263 7.3263 7.5963 7.5963 10.1692 10.1692 10.2244 10.2244 10.5110 10.5110 10.5293 10.5293 10.9079 10.9079 11.0616 11.0616 11.3548 11.3548 11.4691 11.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9650 0.9650 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1932-0.1948 ( 5496 PWs) bands (ev): -60.4481 -60.4481 -60.4443 -60.4443 -32.5365 -32.5365 -32.5180 -32.5180 -31.6174 -31.6174 -31.5877 -31.5877 -31.4849 -31.4849 -31.4716 -31.4716 -3.2803 -3.2803 -2.8424 -2.8424 5.3538 5.3538 6.1985 6.1985 6.5726 6.5726 6.9044 6.9044 7.3389 7.3389 7.5144 7.5144 9.9453 9.9453 10.2309 10.2309 10.5263 10.5263 10.8917 10.8917 10.9741 10.9741 11.1382 11.1382 11.3730 11.3730 11.5045 11.5045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.1747 0.1747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3302-0.0708 ( 5500 PWs) bands (ev): -60.4485 -60.4485 -60.4441 -60.4441 -32.5427 -32.5427 -32.5163 -32.5163 -31.6257 -31.6257 -31.5836 -31.5836 -31.4905 -31.4905 -31.4713 -31.4713 -3.1367 -3.1367 -2.4452 -2.4452 5.1906 5.1906 5.6604 5.6604 5.9970 5.9970 6.5887 6.5887 7.1379 7.1379 7.3952 7.3952 9.6402 9.6402 10.4989 10.4989 10.7031 10.7031 10.9048 10.9048 11.0832 11.0832 11.2110 11.2110 11.6584 11.6584 12.0373 12.0373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9720 0.9720 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3302 0.0767 ( 5495 PWs) bands (ev): -60.4484 -60.4484 -60.4436 -60.4436 -32.5388 -32.5388 -32.5196 -32.5196 -31.6196 -31.6196 -31.5891 -31.5891 -31.4881 -31.4881 -31.4747 -31.4747 -3.2051 -3.2051 -2.3438 -2.3438 4.7612 4.7612 5.6502 5.6502 6.2005 6.2005 6.6084 6.6084 7.3228 7.3228 7.6526 7.6526 9.6706 9.6706 10.2964 10.2964 10.6489 10.6489 10.9138 10.9138 10.9902 10.9902 11.3088 11.3088 11.6611 11.6611 11.7840 11.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9471 0.9471 0.0609 0.0609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3302-0.3660 ( 5510 PWs) bands (ev): -60.4471 -60.4471 -60.4470 -60.4470 -32.5298 -32.5298 -32.5284 -32.5284 -31.6060 -31.6060 -31.6028 -31.6028 -31.4833 -31.4833 -31.4808 -31.4808 -3.0544 -3.0544 -2.5338 -2.5338 4.8615 4.8615 5.4443 5.4443 6.5384 6.5384 6.8081 6.8081 7.0211 7.0211 7.7034 7.7034 9.9821 9.9821 10.1002 10.1002 10.7009 10.7009 10.7563 10.7563 11.0523 11.0523 11.2146 11.2146 11.4121 11.4121 11.5365 11.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3302-0.2184 ( 5510 PWs) bands (ev): -60.4486 -60.4486 -60.4455 -60.4455 -32.5383 -32.5383 -32.5204 -32.5204 -31.6192 -31.6192 -31.5899 -31.5899 -31.4885 -31.4885 -31.4746 -31.4746 -2.8737 -2.8737 -2.7464 -2.7464 5.2996 5.2996 5.4403 5.4403 6.3498 6.3498 6.8000 6.8000 6.9092 6.9092 7.3241 7.3241 9.9218 9.9218 10.2942 10.2942 10.5911 10.5911 10.9332 10.9332 11.1587 11.1587 11.2822 11.2822 11.3643 11.3643 11.7338 11.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8107 0.8107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4673-0.0945 ( 5511 PWs) bands (ev): -60.4496 -60.4496 -60.4438 -60.4438 -32.5441 -32.5441 -32.5185 -32.5185 -31.6271 -31.6271 -31.5855 -31.5855 -31.4939 -31.4939 -31.4735 -31.4735 -2.7130 -2.7130 -2.4575 -2.4575 4.6881 4.6881 5.5546 5.5546 6.0249 6.0249 6.5410 6.5410 6.7772 6.7772 7.2320 7.2320 9.6821 9.6821 10.4450 10.4450 10.6531 10.6531 11.0129 11.0129 11.0572 11.0572 11.1790 11.1790 11.5287 11.5287 11.9735 11.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4673 0.0531 ( 5502 PWs) bands (ev): -60.4484 -60.4484 -60.4438 -60.4438 -32.5402 -32.5402 -32.5217 -32.5217 -31.6211 -31.6211 -31.5909 -31.5909 -31.4915 -31.4915 -31.4768 -31.4768 -2.8283 -2.8283 -2.3180 -2.3180 4.7059 4.7059 5.2259 5.2259 6.0066 6.0066 6.5737 6.5737 7.1009 7.1009 7.2728 7.2728 9.6398 9.6398 10.4364 10.4364 10.7765 10.7765 10.9721 10.9721 11.0802 11.0802 11.3212 11.3212 11.5003 11.5003 11.9360 11.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1972 0.1972 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4673-0.3897 ( 5498 PWs) bands (ev): -60.4460 -60.4460 -60.4459 -60.4459 -32.5315 -32.5315 -32.5298 -32.5298 -31.6087 -31.6087 -31.6028 -31.6028 -31.4872 -31.4872 -31.4820 -31.4820 -2.8067 -2.8067 -2.3327 -2.3327 4.7113 4.7113 4.8068 4.8068 6.4190 6.4190 6.6888 6.6888 7.0073 7.0073 7.4008 7.4008 9.9345 9.9345 10.1579 10.1579 10.9168 10.9168 10.9748 10.9748 11.0780 11.0780 11.2204 11.2204 11.5404 11.5404 11.7721 11.7721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9350 0.9350 0.1675 0.1675 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4673-0.2421 ( 5511 PWs) bands (ev): -60.4486 -60.4486 -60.4450 -60.4450 -32.5400 -32.5400 -32.5222 -32.5222 -31.6209 -31.6209 -31.5914 -31.5914 -31.4916 -31.4916 -31.4767 -31.4767 -2.6669 -2.6669 -2.4969 -2.4969 4.5808 4.5808 5.1794 5.1794 6.4305 6.4305 6.6426 6.6426 6.8647 6.8647 7.2828 7.2828 9.8649 9.8649 10.2587 10.2587 10.7894 10.7894 11.0296 11.0296 11.0771 11.0771 11.1575 11.1575 11.3882 11.3882 12.0925 12.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4920 0.0708 ( 5500 PWs) bands (ev): -60.4491 -60.4491 -60.4427 -60.4427 -32.5443 -32.5443 -32.5189 -32.5189 -31.6274 -31.6274 -31.5858 -31.5858 -31.4944 -31.4944 -31.4737 -31.4737 -2.6526 -2.6526 -2.4494 -2.4494 4.5496 4.5496 5.5699 5.5699 6.0140 6.0140 6.4654 6.4654 7.0352 7.0352 7.1610 7.1610 9.6299 9.6299 10.4748 10.4748 10.5974 10.5974 10.9756 10.9756 11.0274 11.0274 11.1981 11.1981 11.5271 11.5271 11.9642 11.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1597 0.1597 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4920 0.2184 ( 5491 PWs) bands (ev): -60.4480 -60.4480 -60.4425 -60.4425 -32.5402 -32.5402 -32.5223 -32.5223 -31.6213 -31.6213 -31.5913 -31.5913 -31.4922 -31.4922 -31.4768 -31.4768 -2.6324 -2.6324 -2.4644 -2.4644 4.5072 4.5072 5.2609 5.2609 6.3440 6.3440 6.5033 6.5033 7.0003 7.0003 7.3564 7.3564 9.6359 9.6359 10.3742 10.3742 10.6809 10.6809 10.8874 10.8874 11.0296 11.0296 11.3186 11.3186 11.4965 11.4965 11.9987 11.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4920-0.2243 ( 5498 PWs) bands (ev): -60.4459 -60.4459 -60.4457 -60.4457 -32.5320 -32.5320 -32.5301 -32.5301 -31.6097 -31.6097 -31.6027 -31.6027 -31.4883 -31.4883 -31.4820 -31.4820 -2.7406 -2.7406 -2.3338 -2.3338 4.5564 4.5564 4.8200 4.8200 6.4933 6.4933 6.7100 6.7100 7.1874 7.1874 7.2519 7.2519 9.9329 9.9329 10.1540 10.1540 10.7332 10.7332 10.9887 10.9887 11.0834 11.0834 11.3389 11.3389 11.4994 11.4994 11.9450 11.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0679 0.0679 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4920-0.0767 ( 5514 PWs) bands (ev): -60.4491 -60.4491 -60.4446 -60.4446 -32.5405 -32.5405 -32.5225 -32.5225 -31.6216 -31.6216 -31.5917 -31.5917 -31.4924 -31.4924 -31.4772 -31.4772 -2.7509 -2.7509 -2.3287 -2.3287 4.5484 4.5484 5.0349 5.0349 6.2876 6.2876 6.7750 6.7750 6.9458 6.9458 7.2691 7.2691 9.7703 9.7703 10.3450 10.3450 10.7829 10.7829 10.9490 10.9490 11.1313 11.1313 11.2398 11.2398 11.4914 11.4914 11.9623 11.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5731 0.5731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3549 0.0472 ( 5499 PWs) bands (ev): -60.4481 -60.4481 -60.4434 -60.4434 -32.5436 -32.5436 -32.5174 -32.5174 -31.6266 -31.6266 -31.5847 -31.5847 -31.4921 -31.4921 -31.4723 -31.4723 -3.0397 -3.0397 -2.3926 -2.3926 5.1304 5.1304 5.4733 5.4733 5.8657 5.8657 6.8275 6.8275 7.1470 7.1470 7.4188 7.4188 9.5463 9.5463 10.4682 10.4682 10.7087 10.7087 10.9096 10.9096 11.0072 11.0072 11.1136 11.1136 11.6229 11.6229 12.0394 12.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9605 0.9605 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3549 0.1948 ( 5489 PWs) bands (ev): -60.4471 -60.4471 -60.4432 -60.4432 -32.5392 -32.5392 -32.5211 -32.5211 -31.6202 -31.6202 -31.5904 -31.5904 -31.4900 -31.4900 -31.4753 -31.4753 -2.8417 -2.8417 -2.6212 -2.6212 5.0734 5.0734 5.3406 5.3406 6.3778 6.3778 6.7973 6.7973 7.0652 7.0652 7.4530 7.4530 9.6911 9.6911 10.3419 10.3419 10.5342 10.5342 10.7332 10.7332 11.0902 11.0902 11.3002 11.3002 11.4737 11.4737 12.0336 12.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3549-0.2480 ( 5500 PWs) bands (ev): -60.4462 -60.4462 -60.4457 -60.4457 -32.5308 -32.5308 -32.5292 -32.5292 -31.6082 -31.6082 -31.6023 -31.6023 -31.4859 -31.4859 -31.4808 -31.4808 -2.9026 -2.9026 -2.5442 -2.5442 4.8515 4.8515 5.1697 5.1697 6.6780 6.6780 6.8022 6.8022 7.3538 7.3538 7.4776 7.4776 9.9133 9.9133 10.1477 10.1477 10.4298 10.4298 10.7663 10.7663 11.1041 11.1041 11.2152 11.2152 11.3900 11.3900 12.1346 12.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3549-0.1004 ( 5510 PWs) bands (ev): -60.4489 -60.4489 -60.4442 -60.4442 -32.5397 -32.5397 -32.5210 -32.5210 -31.6206 -31.6206 -31.5905 -31.5905 -31.4900 -31.4900 -31.4757 -31.4757 -3.0623 -3.0623 -2.3536 -2.3536 4.8470 4.8470 5.2358 5.2358 6.2879 6.2879 6.8789 6.8789 7.3369 7.3369 7.4786 7.4786 9.6996 9.6996 10.3257 10.3257 10.4940 10.4940 10.8936 10.8936 11.0729 11.0729 11.2864 11.2864 11.5777 11.5777 11.9283 11.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2179 0.0236 ( 5521 PWs) bands (ev): -60.4503 -60.4503 -60.4448 -60.4448 -32.5423 -32.5423 -32.5152 -32.5152 -31.6253 -31.6253 -31.5829 -31.5829 -31.4886 -31.4886 -31.4701 -31.4701 -3.4731 -3.4731 -2.4220 -2.4220 4.5920 4.5920 6.2936 6.2936 6.5462 6.5462 6.9694 6.9694 7.6271 7.6271 7.8831 7.8831 9.4679 9.4679 10.2034 10.2034 10.6738 10.6738 10.7890 10.7890 10.8517 10.8517 11.0057 11.0057 11.6195 11.6195 12.0673 12.0673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2179 0.1712 ( 5509 PWs) bands (ev): -60.4484 -60.4484 -60.4451 -60.4451 -32.5378 -32.5378 -32.5189 -32.5189 -31.6187 -31.6187 -31.5887 -31.5887 -31.4864 -31.4864 -31.4731 -31.4731 -3.2745 -3.2745 -2.6948 -2.6948 5.1244 5.1244 6.1754 6.1754 6.4613 6.4613 7.1276 7.1276 7.3436 7.3436 7.6065 7.6065 9.8036 9.8036 10.1310 10.1310 10.6564 10.6564 10.6963 10.6963 10.9586 10.9586 11.0555 11.0555 11.5173 11.5173 11.7467 11.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3998 0.3998 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2179-0.2716 ( 5508 PWs) bands (ev): -60.4470 -60.4470 -60.4464 -60.4464 -32.5286 -32.5286 -32.5276 -32.5276 -31.6051 -31.6051 -31.6020 -31.6020 -31.4816 -31.4816 -31.4789 -31.4789 -3.1077 -3.1077 -2.8852 -2.8852 5.3399 5.3399 5.7709 5.7709 6.8836 6.8836 6.9874 6.9874 7.4092 7.4092 7.6062 7.6062 10.0274 10.0274 10.3054 10.3054 10.3488 10.3488 10.5444 10.5444 10.9634 10.9634 11.0049 11.0049 11.4353 11.4353 11.7151 11.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3188 0.3188 0.0216 0.0216 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2179-0.1240 ( 5512 PWs) bands (ev): -60.4489 -60.4489 -60.4450 -60.4450 -32.5381 -32.5381 -32.5187 -32.5187 -31.6190 -31.6190 -31.5885 -31.5885 -31.4863 -31.4863 -31.4732 -31.4732 -3.4086 -3.4086 -2.5112 -2.5112 4.6687 4.6687 6.2590 6.2590 6.5549 6.5549 6.9295 6.9295 7.7826 7.7826 7.8704 7.8704 9.7191 9.7191 10.1850 10.1850 10.4214 10.4214 10.6831 10.6831 10.8991 10.8991 11.1695 11.1695 11.5021 11.5021 11.7408 11.7408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0809 0.0000 ( 5504 PWs) bands (ev): -60.4507 -60.4507 -60.4426 -60.4426 -32.5406 -32.5406 -32.5132 -32.5132 -31.6238 -31.6238 -31.5809 -31.5809 -31.4854 -31.4854 -31.4674 -31.4674 -3.7543 -3.7543 -2.4667 -2.4667 4.1788 4.1788 6.6131 6.6131 6.8458 6.8458 7.8403 7.8403 8.1079 8.1079 8.4948 8.4948 9.3880 9.3880 9.9636 9.9636 10.3585 10.3585 10.5125 10.5125 10.8712 10.8712 10.9365 10.9365 11.1345 11.1345 12.0750 12.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.7712 0.7712 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0809 0.1476 ( 5525 PWs) bands (ev): -60.4503 -60.4503 -60.4460 -60.4460 -32.5367 -32.5367 -32.5171 -32.5171 -31.6177 -31.6177 -31.5871 -31.5871 -31.4835 -31.4835 -31.4709 -31.4709 -3.6013 -3.6013 -2.7040 -2.7040 4.6732 4.6732 6.7701 6.7701 6.9475 6.9475 7.2387 7.2387 7.8960 7.8960 8.0056 8.0056 9.8984 9.8984 10.0302 10.0302 10.4731 10.4731 10.6386 10.6386 10.7280 10.7280 10.9552 10.9552 11.2904 11.2904 11.5764 11.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4596 0.4596 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0809-0.2952 ( 5520 PWs) bands (ev): -60.4477 -60.4477 -60.4477 -60.4477 -32.5266 -32.5266 -32.5264 -32.5264 -31.6027 -31.6027 -31.6016 -31.6016 -31.4781 -31.4781 -31.4773 -31.4773 -3.1928 -3.1928 -3.1918 -3.1918 5.8565 5.8565 5.8589 5.8589 7.2143 7.2143 7.2180 7.2180 7.5045 7.5045 7.5104 7.5104 10.2638 10.2638 10.2640 10.2640 10.4973 10.4973 10.5163 10.5163 10.7518 10.7518 10.7541 10.7541 11.5196 11.5196 11.5502 11.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0809-0.1476 ( 5525 PWs) bands (ev): -60.4503 -60.4503 -60.4460 -60.4460 -32.5367 -32.5367 -32.5171 -32.5171 -31.6177 -31.6177 -31.5871 -31.5871 -31.4835 -31.4835 -31.4709 -31.4709 -3.6013 -3.6013 -2.7040 -2.7040 4.6732 4.6732 6.7701 6.7701 6.9475 6.9475 7.2387 7.2387 7.8960 7.8960 8.0056 8.0056 9.8984 9.8984 10.0302 10.0302 10.4731 10.4731 10.6386 10.6386 10.7280 10.7280 10.9552 10.9552 11.2905 11.2905 11.5764 11.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4596 0.4596 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1123-0.0472 ( 5513 PWs) bands (ev): -60.4497 -60.4497 -60.4446 -60.4446 -32.5420 -32.5420 -32.5151 -32.5151 -31.6251 -31.6251 -31.5825 -31.5825 -31.4887 -31.4887 -31.4697 -31.4697 -3.4107 -3.4107 -2.4521 -2.4521 4.7429 4.7429 6.0121 6.0121 6.3365 6.3365 6.8274 6.8274 7.5374 7.5374 8.2005 8.2005 9.2771 9.2771 10.2945 10.2945 10.6933 10.6933 10.7665 10.7665 10.9905 10.9905 11.1123 11.1123 11.5317 11.5317 12.0681 12.0681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0597 0.0597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1123 0.1004 ( 5510 PWs) bands (ev): -60.4487 -60.4487 -60.4453 -60.4453 -32.5381 -32.5381 -32.5184 -32.5184 -31.6191 -31.6191 -31.5882 -31.5882 -31.4863 -31.4863 -31.4730 -31.4730 -3.4149 -3.4149 -2.4371 -2.4371 4.5525 4.5525 6.0083 6.0083 6.3618 6.3618 6.9120 6.9120 7.9188 7.9188 8.0676 8.0676 9.4488 9.4488 10.2744 10.2744 10.6082 10.6082 10.7599 10.7599 10.8592 10.8592 11.1832 11.1832 11.5047 11.5047 11.7683 11.7683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1123-0.3424 ( 5512 PWs) bands (ev): -60.4473 -60.4473 -60.4472 -60.4472 -32.5287 -32.5287 -32.5273 -32.5273 -31.6056 -31.6056 -31.6014 -31.6014 -31.4820 -31.4820 -31.4784 -31.4784 -3.1730 -3.1730 -2.7532 -2.7532 5.0284 5.0284 5.6630 5.6630 6.7320 6.7320 7.1491 7.1491 7.4640 7.4640 7.6668 7.6668 9.9071 9.9071 10.0699 10.0699 10.6109 10.6109 10.7199 10.7199 10.9512 10.9512 11.1738 11.1738 11.3013 11.3013 11.7282 11.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5339 0.5339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1123-0.1948 ( 5499 PWs) bands (ev): -60.4479 -60.4479 -60.4447 -60.4447 -32.5374 -32.5374 -32.5189 -32.5189 -31.6184 -31.6184 -31.5885 -31.5885 -31.4865 -31.4865 -31.4726 -31.4726 -3.1580 -3.1580 -2.7783 -2.7783 5.3216 5.3216 5.7511 5.7511 6.4751 6.4751 6.9878 6.9878 7.1348 7.1348 7.8709 7.8709 9.5448 9.5448 10.3800 10.3800 10.5541 10.5541 10.8466 10.8466 11.1053 11.1053 11.1611 11.1611 11.3975 11.3975 11.6796 11.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2493-0.0708 ( 5500 PWs) bands (ev): -60.4485 -60.4485 -60.4441 -60.4441 -32.5427 -32.5427 -32.5163 -32.5163 -31.6257 -31.6257 -31.5836 -31.5836 -31.4905 -31.4905 -31.4713 -31.4713 -3.1367 -3.1367 -2.4452 -2.4452 5.1906 5.1906 5.6604 5.6604 5.9970 5.9970 6.5887 6.5887 7.1379 7.1379 7.3952 7.3952 9.6402 9.6402 10.4989 10.4989 10.7031 10.7031 10.9048 10.9048 11.0832 11.0832 11.2110 11.2110 11.6583 11.6583 12.0373 12.0373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9720 0.9720 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2493 0.0767 ( 5495 PWs) bands (ev): -60.4484 -60.4484 -60.4436 -60.4436 -32.5388 -32.5388 -32.5196 -32.5196 -31.6196 -31.6196 -31.5891 -31.5891 -31.4881 -31.4881 -31.4747 -31.4747 -3.2051 -3.2051 -2.3438 -2.3438 4.7612 4.7612 5.6502 5.6502 6.2005 6.2005 6.6084 6.6084 7.3228 7.3228 7.6526 7.6526 9.6706 9.6706 10.2964 10.2964 10.6489 10.6489 10.9138 10.9138 10.9902 10.9902 11.3088 11.3088 11.6611 11.6611 11.7840 11.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9471 0.9471 0.0609 0.0609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2493-0.3660 ( 5510 PWs) bands (ev): -60.4471 -60.4471 -60.4470 -60.4470 -32.5298 -32.5298 -32.5284 -32.5284 -31.6060 -31.6060 -31.6028 -31.6028 -31.4833 -31.4833 -31.4808 -31.4808 -3.0544 -3.0544 -2.5338 -2.5338 4.8615 4.8615 5.4443 5.4443 6.5384 6.5384 6.8080 6.8080 7.0211 7.0211 7.7034 7.7034 9.9821 9.9821 10.1002 10.1002 10.7009 10.7009 10.7563 10.7563 11.0523 11.0523 11.2146 11.2146 11.4121 11.4121 11.5365 11.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2493-0.2184 ( 5510 PWs) bands (ev): -60.4486 -60.4486 -60.4455 -60.4455 -32.5383 -32.5383 -32.5204 -32.5204 -31.6192 -31.6192 -31.5899 -31.5899 -31.4885 -31.4885 -31.4746 -31.4746 -2.8737 -2.8737 -2.7464 -2.7464 5.2996 5.2996 5.4403 5.4403 6.3498 6.3498 6.8000 6.8000 6.9092 6.9092 7.3241 7.3241 9.9218 9.9218 10.2942 10.2942 10.5911 10.5911 10.9332 10.9332 11.1587 11.1587 11.2822 11.2822 11.3643 11.3643 11.7338 11.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8106 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3864-0.0945 ( 5494 PWs) bands (ev): -60.4490 -60.4490 -60.4424 -60.4424 -32.5438 -32.5438 -32.5184 -32.5184 -31.6267 -31.6267 -31.5855 -31.5855 -31.4934 -31.4934 -31.4737 -31.4737 -2.7612 -2.7612 -2.4159 -2.4159 5.2817 5.2817 5.7126 5.7126 5.8154 5.8154 5.8630 5.8630 6.7999 6.7999 7.0330 7.0330 10.0385 10.0385 10.6313 10.6313 10.6842 10.6842 10.9522 10.9522 11.0631 11.0631 11.1009 11.1009 11.7265 11.7265 12.0137 12.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5150 0.5150 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3864 0.0531 ( 5485 PWs) bands (ev): -60.4470 -60.4470 -60.4429 -60.4429 -32.5401 -32.5401 -32.5214 -32.5214 -31.6207 -31.6207 -31.5907 -31.5907 -31.4909 -31.4909 -31.4771 -31.4771 -2.8688 -2.8688 -2.2837 -2.2837 5.1985 5.1985 5.3436 5.3436 6.0029 6.0029 6.2689 6.2689 6.5639 6.5639 7.1054 7.1054 10.0670 10.0670 10.3943 10.3943 10.6200 10.6200 10.9947 10.9947 11.1051 11.1051 11.3831 11.3831 11.5412 11.5412 11.7195 11.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3864-0.3897 ( 5497 PWs) bands (ev): -60.4466 -60.4466 -60.4451 -60.4451 -32.5310 -32.5310 -32.5303 -32.5303 -31.6064 -31.6064 -31.6051 -31.6051 -31.4848 -31.4848 -31.4844 -31.4844 -2.8175 -2.8175 -2.3363 -2.3363 4.9587 4.9587 5.2777 5.2777 6.0928 6.0928 6.3013 6.3013 6.6877 6.6877 7.4032 7.4032 10.1912 10.1912 10.2226 10.2226 10.7482 10.7482 10.9090 10.9090 11.0931 11.0931 11.1113 11.1113 11.4154 11.4154 11.6277 11.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9622 0.9622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3864-0.2421 ( 5510 PWs) bands (ev): -60.4487 -60.4487 -60.4448 -60.4448 -32.5398 -32.5398 -32.5223 -32.5223 -31.6204 -31.6204 -31.5918 -31.5918 -31.4913 -31.4913 -31.4773 -31.4773 -2.6365 -2.6365 -2.5419 -2.5419 5.0602 5.0602 5.3906 5.3906 5.8992 5.8992 6.2647 6.2647 6.7259 6.7259 7.4057 7.4057 10.2093 10.2093 10.3322 10.3322 10.6714 10.6714 10.9630 10.9630 11.0690 11.0690 11.1764 11.1764 11.3247 11.3247 11.8907 11.8907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3252 0.3252 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5234-0.1181 ( 5501 PWs) bands (ev): -60.4484 -60.4484 -60.4432 -60.4432 -32.5451 -32.5451 -32.5199 -32.5199 -31.6279 -31.6279 -31.5870 -31.5870 -31.4955 -31.4955 -31.4754 -31.4754 -2.4631 -2.4631 -2.4294 -2.4294 4.7923 4.7923 5.5182 5.5182 5.9211 5.9211 6.0597 6.0597 6.5245 6.5245 7.1363 7.1363 10.1648 10.1648 10.6009 10.6009 10.6857 10.6857 10.8840 10.8840 11.0102 11.0102 11.0871 11.0871 11.6141 11.6141 12.0494 12.0494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0148 0.0148 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5234 0.0295 ( 5488 PWs) bands (ev): -60.4472 -60.4472 -60.4424 -60.4424 -32.5410 -32.5410 -32.5231 -32.5231 -31.6216 -31.6216 -31.5923 -31.5923 -31.4931 -31.4931 -31.4788 -31.4788 -2.5761 -2.5761 -2.3090 -2.3090 4.9255 4.9255 5.4175 5.4175 5.8048 5.8048 6.3288 6.3288 6.4624 6.4624 6.8957 6.8957 10.1980 10.1980 10.5183 10.5183 10.6357 10.6357 10.9605 10.9605 11.0132 11.0132 11.2095 11.2095 11.5115 11.5115 11.8888 11.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3651 0.3651 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5234-0.4133 ( 5506 PWs) bands (ev): -60.4468 -60.4468 -60.4455 -60.4455 -32.5325 -32.5325 -32.5315 -32.5315 -31.6086 -31.6086 -31.6055 -31.6055 -31.4879 -31.4879 -31.4854 -31.4854 -2.6108 -2.6108 -2.2629 -2.2629 4.9639 4.9639 5.1508 5.1508 5.9070 5.9070 6.1290 6.1290 6.7255 6.7255 7.0049 7.0049 10.2502 10.2502 10.4233 10.4233 10.6817 10.6817 10.8258 10.8258 11.1296 11.1296 11.2717 11.2717 11.4698 11.4698 11.5919 11.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5234-0.2657 ( 5504 PWs) bands (ev): -60.4474 -60.4474 -60.4447 -60.4447 -32.5411 -32.5411 -32.5234 -32.5234 -31.6217 -31.6217 -31.5928 -31.5928 -31.4932 -31.4932 -31.4789 -31.4789 -2.5529 -2.5529 -2.3283 -2.3283 4.8119 4.8119 5.2669 5.2669 5.7711 5.7711 6.2906 6.2906 6.6622 6.6622 7.1958 7.1958 10.2382 10.2382 10.4579 10.4579 10.6502 10.6502 11.0034 11.0034 11.0428 11.0428 11.1264 11.1264 11.4087 11.4087 11.8665 11.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0241 0.0241 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4358 0.0472 ( 5498 PWs) bands (ev): -60.4495 -60.4495 -60.4413 -60.4413 -32.5451 -32.5451 -32.5201 -32.5201 -31.6280 -31.6280 -31.5873 -31.5873 -31.4955 -31.4955 -31.4753 -31.4753 -2.6107 -2.6107 -2.3365 -2.3365 4.7708 4.7708 5.6431 5.6431 5.8882 5.8882 6.3367 6.3367 6.5662 6.5662 7.1296 7.1296 9.8982 9.8982 10.6327 10.6327 10.7342 10.7342 10.7781 10.7781 11.0330 11.0330 11.2295 11.2295 11.5112 11.5112 12.1049 12.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4358 0.1948 ( 5483 PWs) bands (ev): -60.4461 -60.4461 -60.4425 -60.4425 -32.5411 -32.5411 -32.5232 -32.5232 -31.6218 -31.6218 -31.5925 -31.5925 -31.4931 -31.4931 -31.4786 -31.4786 -2.4904 -2.4904 -2.4595 -2.4595 4.8175 4.8175 5.3206 5.3206 6.1084 6.1084 6.4785 6.4785 6.6425 6.6425 7.0422 7.0422 10.1148 10.1148 10.3360 10.3360 10.5848 10.5848 10.9318 10.9318 10.9822 10.9822 11.2505 11.2505 11.4752 11.4752 12.0515 12.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8259 0.8259 0.1048 0.1048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4358-0.2480 ( 5489 PWs) bands (ev): -60.4449 -60.4449 -60.4448 -60.4448 -32.5326 -32.5326 -32.5314 -32.5314 -31.6091 -31.6091 -31.6050 -31.6050 -31.4882 -31.4882 -31.4847 -31.4847 -2.5972 -2.5972 -2.3410 -2.3410 4.7974 4.7974 5.1524 5.1524 6.2300 6.2300 6.3848 6.3848 6.8886 6.8886 7.0120 7.0120 10.1562 10.1562 10.3403 10.3403 10.5098 10.5098 10.8990 10.8990 10.9885 10.9885 11.2152 11.2152 11.4648 11.4648 11.9058 11.9058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.0688 0.0688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4358-0.1004 ( 5494 PWs) bands (ev): -60.4475 -60.4475 -60.4429 -60.4429 -32.5412 -32.5412 -32.5234 -32.5234 -31.6219 -31.6219 -31.5928 -31.5928 -31.4931 -31.4931 -31.4787 -31.4787 -2.6550 -2.6550 -2.2806 -2.2806 4.7933 4.7933 5.2373 5.2373 6.1089 6.1089 6.4316 6.4316 6.7890 6.7890 7.0317 7.0317 10.0100 10.0100 10.3585 10.3585 10.5544 10.5544 11.0205 11.0205 11.1706 11.1706 11.2274 11.2274 11.4725 11.4725 11.8453 11.8453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2988 0.0236 ( 5506 PWs) bands (ev): -60.4495 -60.4495 -60.4424 -60.4424 -32.5444 -32.5444 -32.5187 -32.5187 -31.6273 -31.6273 -31.5862 -31.5862 -31.4934 -31.4934 -31.4739 -31.4739 -2.9603 -2.9603 -2.3283 -2.3283 5.2504 5.2504 5.3952 5.3952 6.0254 6.0254 6.6523 6.6523 6.9653 6.9653 7.3058 7.3058 9.5590 9.5590 10.6056 10.6056 10.6679 10.6679 10.7786 10.7786 10.9763 10.9763 11.1318 11.1318 11.7203 11.7203 12.2188 12.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1532 0.1532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2988 0.1712 ( 5503 PWs) bands (ev): -60.4480 -60.4480 -60.4437 -60.4437 -32.5403 -32.5403 -32.5222 -32.5222 -31.6211 -31.6211 -31.5918 -31.5918 -31.4913 -31.4913 -31.4772 -31.4772 -2.8198 -2.8198 -2.4920 -2.4920 5.2249 5.2249 5.3182 5.3182 6.2879 6.2879 6.8283 6.8283 6.9041 6.9041 7.1677 7.1677 9.8264 9.8264 10.3777 10.3777 10.4814 10.4814 10.8098 10.8098 10.9748 10.9748 11.2514 11.2514 11.5479 11.5479 12.2214 12.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1678 0.1678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2988-0.2716 ( 5503 PWs) bands (ev): -60.4462 -60.4462 -60.4457 -60.4457 -32.5315 -32.5315 -32.5306 -32.5306 -31.6078 -31.6078 -31.6047 -31.6047 -31.4861 -31.4861 -31.4835 -31.4835 -2.7426 -2.7426 -2.5706 -2.5706 5.0448 5.0448 5.2592 5.2592 6.5914 6.5914 6.7234 6.7234 7.1130 7.1130 7.2211 7.2211 10.0108 10.0108 10.2053 10.2053 10.4088 10.4088 10.6958 10.6958 11.0063 11.0063 11.1592 11.1592 11.5435 11.5435 12.0907 12.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2988-0.1240 ( 5508 PWs) bands (ev): -60.4489 -60.4489 -60.4434 -60.4434 -32.5405 -32.5405 -32.5222 -32.5222 -31.6212 -31.6212 -31.5919 -31.5919 -31.4912 -31.4912 -31.4773 -31.4773 -2.9285 -2.9285 -2.3616 -2.3616 5.0573 5.0573 5.2914 5.2914 6.3401 6.3401 6.6785 6.6785 7.1032 7.1032 7.3308 7.3308 9.6895 9.6895 10.3264 10.3264 10.4958 10.4958 10.8400 10.8400 11.0318 11.0318 11.2474 11.2474 11.6564 11.6564 12.0151 12.0151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1618 0.0000 ( 5514 PWs) bands (ev): -60.4502 -60.4502 -60.4432 -60.4432 -32.5432 -32.5432 -32.5167 -32.5167 -31.6261 -31.6261 -31.5843 -31.5843 -31.4907 -31.4907 -31.4717 -31.4717 -3.3012 -3.3012 -2.3706 -2.3706 4.8115 4.8115 6.1347 6.1347 6.3213 6.3213 6.7747 6.7747 7.3338 7.3338 7.7554 7.7554 9.4178 9.4178 10.3553 10.3553 10.5084 10.5084 10.8189 10.8189 10.8956 10.8956 11.0632 11.0632 11.8573 11.8573 12.2191 12.2191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9855 0.9855 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1618 0.1476 ( 5515 PWs) bands (ev): -60.4490 -60.4490 -60.4447 -60.4447 -32.5391 -32.5391 -32.5203 -32.5203 -31.6199 -31.6199 -31.5901 -31.5901 -31.4884 -31.4884 -31.4751 -31.4751 -3.1825 -3.1825 -2.5286 -2.5286 5.0099 5.0099 5.9532 5.9532 6.4726 6.4726 6.8841 6.8841 7.3495 7.3495 7.5321 7.5321 9.6621 9.6621 10.3234 10.3234 10.5686 10.5686 10.6246 10.6246 10.8700 10.8700 11.2049 11.2049 11.6258 11.6258 11.9679 11.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1618-0.2952 ( 5518 PWs) bands (ev): -60.4471 -60.4471 -60.4471 -60.4471 -32.5296 -32.5296 -32.5293 -32.5293 -31.6054 -31.6054 -31.6042 -31.6042 -31.4829 -31.4829 -31.4820 -31.4820 -2.8754 -2.8754 -2.8739 -2.8739 5.4691 5.4691 5.4699 5.4699 6.8982 6.8982 6.9159 6.9159 7.2674 7.2674 7.2815 7.2815 10.1424 10.1424 10.1465 10.1465 10.4221 10.4221 10.4363 10.4363 11.0530 11.0530 11.0550 11.0550 11.5929 11.5929 11.6234 11.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1618-0.1476 ( 5515 PWs) bands (ev): -60.4490 -60.4490 -60.4447 -60.4447 -32.5391 -32.5391 -32.5203 -32.5203 -31.6199 -31.6199 -31.5901 -31.5901 -31.4884 -31.4884 -31.4751 -31.4751 -3.1825 -3.1825 -2.5286 -2.5286 5.0099 5.0099 5.9532 5.9532 6.4726 6.4726 6.8841 6.8841 7.3495 7.3495 7.5321 7.5321 9.6621 9.6621 10.3234 10.3234 10.5686 10.5686 10.6246 10.6246 10.8700 10.8700 11.2049 11.2049 11.6258 11.6258 11.9679 11.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0247-0.0236 ( 5521 PWs) bands (ev): -60.4503 -60.4503 -60.4448 -60.4448 -32.5423 -32.5423 -32.5152 -32.5152 -31.6253 -31.6253 -31.5829 -31.5829 -31.4886 -31.4886 -31.4701 -31.4701 -3.4731 -3.4731 -2.4220 -2.4220 4.5920 4.5920 6.2936 6.2936 6.5462 6.5462 6.9694 6.9694 7.6271 7.6271 7.8831 7.8831 9.4679 9.4679 10.2034 10.2034 10.6738 10.6738 10.7890 10.7890 10.8517 10.8517 11.0057 11.0057 11.6195 11.6195 12.0673 12.0673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0247 0.1240 ( 5512 PWs) bands (ev): -60.4489 -60.4489 -60.4450 -60.4450 -32.5381 -32.5381 -32.5187 -32.5187 -31.6190 -31.6190 -31.5885 -31.5885 -31.4863 -31.4863 -31.4732 -31.4732 -3.4086 -3.4086 -2.5112 -2.5112 4.6687 4.6687 6.2590 6.2590 6.5549 6.5549 6.9295 6.9295 7.7826 7.7826 7.8704 7.8704 9.7191 9.7191 10.1850 10.1850 10.4214 10.4214 10.6831 10.6831 10.8991 10.8991 11.1695 11.1695 11.5021 11.5021 11.7408 11.7408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9813 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0247-0.3188 ( 5508 PWs) bands (ev): -60.4470 -60.4470 -60.4464 -60.4464 -32.5286 -32.5286 -32.5276 -32.5276 -31.6051 -31.6051 -31.6020 -31.6020 -31.4816 -31.4816 -31.4789 -31.4789 -3.1077 -3.1077 -2.8852 -2.8852 5.3399 5.3399 5.7709 5.7709 6.8836 6.8836 6.9874 6.9874 7.4092 7.4092 7.6062 7.6062 10.0274 10.0274 10.3054 10.3054 10.3488 10.3488 10.5444 10.5444 10.9634 10.9634 11.0049 11.0049 11.4353 11.4353 11.7151 11.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3188 0.3188 0.0216 0.0216 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0247-0.1712 ( 5509 PWs) bands (ev): -60.4484 -60.4484 -60.4451 -60.4451 -32.5378 -32.5378 -32.5189 -32.5189 -31.6187 -31.6187 -31.5887 -31.5887 -31.4864 -31.4864 -31.4731 -31.4731 -3.2745 -3.2745 -2.6948 -2.6948 5.1244 5.1244 6.1754 6.1754 6.4613 6.4613 7.1276 7.1276 7.3436 7.3436 7.6065 7.6065 9.8036 9.8036 10.1310 10.1310 10.6563 10.6563 10.6963 10.6963 10.9586 10.9586 11.0555 11.0555 11.5173 11.5173 11.7467 11.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3998 0.3998 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1685-0.0708 ( 5504 PWs) bands (ev): -60.4492 -60.4492 -60.4434 -60.4434 -32.5434 -32.5434 -32.5175 -32.5175 -31.6266 -31.6266 -31.5844 -31.5844 -31.4925 -31.4925 -31.4720 -31.4720 -2.9426 -2.9426 -2.4446 -2.4446 4.8418 4.8418 5.5042 5.5042 5.8568 5.8568 6.7797 6.7797 6.9444 6.9444 8.0004 8.0004 9.1521 9.1521 10.4036 10.4036 10.6140 10.6140 11.0118 11.0118 11.0739 11.0739 11.1882 11.1882 11.5509 11.5509 11.8847 11.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0131 0.0131 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1685 0.0767 ( 5495 PWs) bands (ev): -60.4473 -60.4473 -60.4441 -60.4441 -32.5396 -32.5396 -32.5206 -32.5206 -31.6206 -31.6206 -31.5900 -31.5900 -31.4900 -31.4900 -31.4752 -31.4752 -3.0212 -3.0212 -2.3354 -2.3354 4.7299 4.7299 5.0611 5.0611 6.0779 6.0779 6.8718 6.8718 7.4085 7.4085 7.8146 7.8146 9.3703 9.3703 10.3304 10.3304 10.8400 10.8400 10.9350 10.9350 11.0211 11.0211 11.3142 11.3142 11.5770 11.5770 11.8317 11.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7901 0.7901 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1685-0.3660 ( 5498 PWs) bands (ev): -60.4465 -60.4465 -60.4456 -60.4456 -32.5309 -32.5309 -32.5288 -32.5288 -31.6086 -31.6086 -31.6016 -31.6016 -31.4863 -31.4863 -31.4801 -31.4801 -2.9246 -2.9246 -2.4470 -2.4470 4.6333 4.6333 4.9033 4.9033 6.5271 6.5271 7.0439 7.0439 7.4404 7.4404 7.5591 7.5591 9.8625 9.8625 9.9060 9.9060 10.8260 10.8260 10.9384 10.9384 11.0979 11.0979 11.2918 11.2918 11.5039 11.5039 11.9656 11.9656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7456 0.7456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1685-0.2184 ( 5501 PWs) bands (ev): -60.4487 -60.4487 -60.4437 -60.4437 -32.5391 -32.5391 -32.5212 -32.5212 -31.6203 -31.6203 -31.5903 -31.5903 -31.4904 -31.4904 -31.4751 -31.4751 -2.7495 -2.7495 -2.6523 -2.6523 4.6845 4.6845 5.2453 5.2453 6.6241 6.6241 6.8020 6.8020 6.9030 6.9030 7.7811 7.7811 9.3780 9.3780 10.2966 10.2966 10.6560 10.6560 10.9168 10.9168 11.1584 11.1584 11.2904 11.2904 11.4115 11.4115 11.9903 11.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9349 0.9349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3055-0.0945 ( 5511 PWs) bands (ev): -60.4496 -60.4496 -60.4438 -60.4438 -32.5441 -32.5441 -32.5185 -32.5185 -31.6271 -31.6271 -31.5855 -31.5855 -31.4939 -31.4939 -31.4735 -31.4735 -2.7130 -2.7130 -2.4575 -2.4575 4.6881 4.6881 5.5546 5.5546 6.0249 6.0249 6.5410 6.5410 6.7772 6.7772 7.2320 7.2320 9.6821 9.6821 10.4450 10.4450 10.6531 10.6531 11.0129 11.0129 11.0572 11.0572 11.1790 11.1790 11.5287 11.5287 11.9735 11.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3055 0.0531 ( 5502 PWs) bands (ev): -60.4484 -60.4484 -60.4438 -60.4438 -32.5402 -32.5402 -32.5217 -32.5217 -31.6210 -31.6210 -31.5909 -31.5909 -31.4915 -31.4915 -31.4768 -31.4768 -2.8283 -2.8283 -2.3180 -2.3180 4.7059 4.7059 5.2259 5.2259 6.0066 6.0066 6.5737 6.5737 7.1009 7.1009 7.2728 7.2728 9.6398 9.6398 10.4364 10.4364 10.7765 10.7765 10.9721 10.9721 11.0802 11.0802 11.3212 11.3212 11.5003 11.5003 11.9360 11.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1973 0.1973 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3055-0.3897 ( 5498 PWs) bands (ev): -60.4460 -60.4460 -60.4459 -60.4459 -32.5315 -32.5315 -32.5298 -32.5298 -31.6087 -31.6087 -31.6029 -31.6029 -31.4872 -31.4872 -31.4820 -31.4820 -2.8067 -2.8067 -2.3327 -2.3327 4.7113 4.7113 4.8068 4.8068 6.4190 6.4190 6.6888 6.6888 7.0073 7.0073 7.4008 7.4008 9.9345 9.9345 10.1579 10.1579 10.9168 10.9168 10.9748 10.9748 11.0780 11.0780 11.2204 11.2204 11.5404 11.5404 11.7720 11.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9350 0.9350 0.1674 0.1674 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3055-0.2421 ( 5511 PWs) bands (ev): -60.4486 -60.4486 -60.4450 -60.4450 -32.5400 -32.5400 -32.5222 -32.5222 -31.6208 -31.6208 -31.5914 -31.5914 -31.4916 -31.4916 -31.4767 -31.4767 -2.6669 -2.6669 -2.4969 -2.4969 4.5808 4.5808 5.1794 5.1794 6.4305 6.4305 6.6426 6.6426 6.8647 6.8647 7.2828 7.2828 9.8649 9.8649 10.2587 10.2587 10.7893 10.7893 11.0296 11.0296 11.0771 11.0771 11.1575 11.1575 11.3882 11.3882 12.0925 12.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4425-0.1181 ( 5501 PWs) bands (ev): -60.4484 -60.4484 -60.4432 -60.4432 -32.5451 -32.5451 -32.5199 -32.5199 -31.6279 -31.6279 -31.5870 -31.5870 -31.4955 -31.4955 -31.4754 -31.4754 -2.4631 -2.4631 -2.4294 -2.4294 4.7923 4.7923 5.5182 5.5182 5.9211 5.9211 6.0596 6.0596 6.5245 6.5245 7.1363 7.1363 10.1648 10.1648 10.6009 10.6009 10.6857 10.6857 10.8840 10.8840 11.0102 11.0102 11.0871 11.0871 11.6141 11.6141 12.0494 12.0494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0147 0.0147 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4425 0.0295 ( 5488 PWs) bands (ev): -60.4472 -60.4472 -60.4424 -60.4424 -32.5410 -32.5410 -32.5231 -32.5231 -31.6216 -31.6216 -31.5923 -31.5923 -31.4931 -31.4931 -31.4788 -31.4788 -2.5761 -2.5761 -2.3090 -2.3090 4.9255 4.9255 5.4175 5.4175 5.8048 5.8048 6.3288 6.3288 6.4624 6.4624 6.8957 6.8957 10.1980 10.1980 10.5183 10.5183 10.6357 10.6357 10.9606 10.9606 11.0132 11.0132 11.2095 11.2095 11.5115 11.5115 11.8888 11.8888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3650 0.3650 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4425-0.4133 ( 5506 PWs) bands (ev): -60.4468 -60.4468 -60.4454 -60.4454 -32.5325 -32.5325 -32.5316 -32.5316 -31.6085 -31.6085 -31.6056 -31.6056 -31.4880 -31.4880 -31.4853 -31.4853 -2.6108 -2.6108 -2.2629 -2.2629 4.9639 4.9639 5.1508 5.1508 5.9070 5.9070 6.1290 6.1290 6.7254 6.7254 7.0049 7.0049 10.2502 10.2502 10.4233 10.4233 10.6817 10.6817 10.8258 10.8258 11.1296 11.1296 11.2717 11.2717 11.4698 11.4698 11.5919 11.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.4425-0.2657 ( 5504 PWs) bands (ev): -60.4474 -60.4474 -60.4447 -60.4447 -32.5411 -32.5411 -32.5234 -32.5234 -31.6217 -31.6217 -31.5928 -31.5928 -31.4932 -31.4932 -31.4789 -31.4789 -2.5529 -2.5529 -2.3283 -2.3283 4.8119 4.8119 5.2669 5.2669 5.7711 5.7711 6.2906 6.2906 6.6622 6.6622 7.1958 7.1958 10.2382 10.2382 10.4579 10.4579 10.6502 10.6502 11.0034 11.0034 11.0428 11.0428 11.1264 11.1264 11.4087 11.4087 11.8665 11.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0241 0.0241 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5796-0.1417 ( 5496 PWs) bands (ev): -60.4487 -60.4487 -60.4415 -60.4415 -32.5458 -32.5458 -32.5211 -32.5211 -31.6286 -31.6286 -31.5883 -31.5883 -31.4968 -31.4968 -31.4766 -31.4766 -2.4024 -2.4024 -2.3219 -2.3219 4.5846 4.5846 5.6628 5.6628 5.7518 5.7518 6.1325 6.1325 6.6073 6.6073 7.0672 7.0672 10.0725 10.0725 10.6055 10.6055 10.6422 10.6422 10.8524 10.8524 10.9944 10.9944 11.2581 11.2581 11.5927 11.5927 12.0654 12.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0457 0.0457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5796 0.0059 ( 5475 PWs) bands (ev): -60.4468 -60.4468 -60.4404 -60.4404 -32.5417 -32.5417 -32.5242 -32.5242 -31.6223 -31.6223 -31.5935 -31.5935 -31.4943 -31.4943 -31.4798 -31.4798 -2.3977 -2.3977 -2.3254 -2.3254 4.8328 4.8328 5.3181 5.3181 5.7326 5.7326 6.3986 6.3986 6.6364 6.6364 6.7412 6.7412 10.2129 10.2129 10.4770 10.4770 10.7395 10.7395 10.9285 10.9285 11.0594 11.0594 11.1801 11.1801 11.5035 11.5035 12.0312 12.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8586 0.8586 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5796-0.4369 ( 5491 PWs) bands (ev): -60.4452 -60.4452 -60.4446 -60.4446 -32.5331 -32.5331 -32.5326 -32.5326 -31.6083 -31.6083 -31.6075 -31.6075 -31.4879 -31.4879 -31.4877 -31.4877 -2.4507 -2.4507 -2.2678 -2.2678 4.9729 4.9729 5.3391 5.3391 5.7255 5.7255 5.9823 5.9823 6.7784 6.7784 6.8106 6.8106 10.2014 10.2014 10.4447 10.4447 10.7854 10.7854 10.8196 10.8196 11.1561 11.1561 11.2154 11.2154 11.4470 11.4470 11.6430 11.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5796-0.2893 ( 5503 PWs) bands (ev): -60.4479 -60.4479 -60.4435 -60.4435 -32.5420 -32.5420 -32.5245 -32.5245 -31.6225 -31.6225 -31.5940 -31.5940 -31.4945 -31.4945 -31.4803 -31.4803 -2.4529 -2.4529 -2.2668 -2.2668 4.7148 4.7148 5.5274 5.5274 5.6340 5.6340 6.2252 6.2252 6.8024 6.8024 6.8363 6.8363 10.0847 10.0847 10.5155 10.5155 10.5645 10.5645 10.9685 10.9685 11.1734 11.1734 11.2253 11.2253 11.5511 11.5511 11.5761 11.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2432 0.2432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3797 0.0236 ( 5491 PWs) bands (ev): -60.4482 -60.4482 -60.4411 -60.4411 -32.5460 -32.5460 -32.5211 -32.5211 -31.6288 -31.6288 -31.5886 -31.5886 -31.4966 -31.4966 -31.4766 -31.4766 -2.5003 -2.5003 -2.2841 -2.2841 4.4247 4.4247 5.8386 5.8386 5.9850 5.9850 6.2984 6.2984 6.8372 6.8372 7.0056 7.0056 9.5464 9.5464 10.5174 10.5174 10.5633 10.5633 10.9716 10.9716 11.0992 11.0992 11.3437 11.3437 11.5212 11.5212 12.1093 12.1093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2034 0.2034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3797 0.1712 ( 5473 PWs) bands (ev): -60.4461 -60.4461 -60.4410 -60.4410 -32.5419 -32.5419 -32.5243 -32.5243 -31.6225 -31.6225 -31.5938 -31.5938 -31.4941 -31.4941 -31.4799 -31.4799 -2.4353 -2.4353 -2.3479 -2.3479 4.5654 4.5654 5.2816 5.2816 6.3388 6.3388 6.5351 6.5351 6.6582 6.6582 6.9381 6.9381 9.7936 9.7936 10.3928 10.3928 10.8199 10.8199 10.8878 10.8878 11.1408 11.1408 11.2718 11.2718 11.4599 11.4599 12.3085 12.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3797-0.2716 ( 5470 PWs) bands (ev): -60.4440 -60.4440 -60.4427 -60.4427 -32.5330 -32.5330 -32.5326 -32.5326 -31.6086 -31.6086 -31.6073 -31.6073 -31.4880 -31.4880 -31.4870 -31.4870 -2.4365 -2.4365 -2.3434 -2.3434 4.7686 4.7686 4.9992 4.9992 6.3167 6.3167 6.4783 6.4783 6.7992 6.7992 6.9563 6.9563 9.9594 9.9594 10.2039 10.2039 10.9060 10.9060 10.9640 10.9640 11.0652 11.0652 11.2610 11.2610 11.4942 11.4942 11.8864 11.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9694 0.9694 0.3082 0.3082 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3797-0.1240 ( 5475 PWs) bands (ev): -60.4460 -60.4460 -60.4413 -60.4413 -32.5420 -32.5420 -32.5243 -32.5243 -31.6225 -31.6225 -31.5940 -31.5940 -31.4939 -31.4939 -31.4800 -31.4800 -2.4999 -2.4999 -2.2812 -2.2812 4.5127 4.5127 5.5141 5.5141 6.1057 6.1057 6.3564 6.3564 6.7595 6.7595 7.1614 7.1614 9.5658 9.5658 10.4405 10.4405 10.6487 10.6487 11.0438 11.0438 11.0994 11.0994 11.3837 11.3837 11.4868 11.4868 11.8744 11.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2426 0.0000 ( 5510 PWs) bands (ev): -60.4500 -60.4500 -60.4421 -60.4421 -32.5455 -32.5455 -32.5203 -32.5203 -31.6283 -31.6283 -31.5879 -31.5879 -31.4954 -31.4954 -31.4757 -31.4757 -2.7399 -2.7399 -2.2856 -2.2856 4.7545 4.7545 5.6384 5.6384 6.0344 6.0344 6.4777 6.4777 6.9137 6.9137 7.4201 7.4201 9.2385 9.2385 10.5044 10.5044 10.6162 10.6162 10.9630 10.9630 11.0874 11.0874 11.1092 11.1092 11.6631 11.6631 12.0104 12.0104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3248 0.3248 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2426 0.1476 ( 5492 PWs) bands (ev): -60.4475 -60.4475 -60.4422 -60.4422 -32.5414 -32.5414 -32.5236 -32.5236 -31.6220 -31.6220 -31.5933 -31.5933 -31.4929 -31.4929 -31.4790 -31.4790 -2.6755 -2.6755 -2.3542 -2.3542 4.7790 4.7790 5.3376 5.3376 6.3300 6.3300 6.6070 6.6070 6.9203 6.9203 7.2868 7.2868 9.4586 9.4586 10.4053 10.4053 10.7179 10.7179 10.9206 10.9206 10.9776 10.9776 11.2361 11.2361 11.5892 11.5892 12.1213 12.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156 0.1408 0.1408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2426-0.2952 ( 5486 PWs) bands (ev): -60.4445 -60.4445 -60.4445 -60.4445 -32.5322 -32.5322 -32.5320 -32.5320 -31.6077 -31.6077 -31.6070 -31.6070 -31.4867 -31.4867 -31.4862 -31.4862 -2.5175 -2.5175 -2.5163 -2.5163 4.9618 4.9618 4.9621 4.9621 6.6933 6.6933 6.7184 6.7184 6.9604 6.9604 6.9831 6.9831 9.9844 9.9844 9.9845 9.9845 10.8184 10.8184 10.8197 10.8197 11.0980 11.0980 11.1009 11.1009 11.8384 11.8384 11.8594 11.8594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2426-0.1476 ( 5492 PWs) bands (ev): -60.4475 -60.4475 -60.4422 -60.4422 -32.5414 -32.5414 -32.5236 -32.5236 -31.6220 -31.6220 -31.5933 -31.5933 -31.4929 -31.4929 -31.4790 -31.4790 -2.6755 -2.6755 -2.3542 -2.3542 4.7790 4.7790 5.3376 5.3376 6.3299 6.3299 6.6070 6.6070 6.9203 6.9203 7.2868 7.2868 9.4586 9.4586 10.4053 10.4053 10.7179 10.7179 10.9206 10.9206 10.9776 10.9776 11.2361 11.2361 11.5892 11.5892 12.1213 12.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9156 0.9156 0.1409 0.1409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1056-0.0236 ( 5506 PWs) bands (ev): -60.4495 -60.4495 -60.4424 -60.4424 -32.5444 -32.5444 -32.5187 -32.5187 -31.6273 -31.6273 -31.5863 -31.5863 -31.4934 -31.4934 -31.4739 -31.4739 -2.9603 -2.9603 -2.3283 -2.3283 5.2504 5.2504 5.3952 5.3952 6.0254 6.0254 6.6523 6.6523 6.9653 6.9653 7.3058 7.3058 9.5590 9.5590 10.6056 10.6056 10.6679 10.6679 10.7786 10.7786 10.9763 10.9763 11.1318 11.1318 11.7203 11.7203 12.2188 12.2188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1532 0.1532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1056 0.1240 ( 5508 PWs) bands (ev): -60.4489 -60.4489 -60.4434 -60.4434 -32.5405 -32.5405 -32.5222 -32.5222 -31.6212 -31.6212 -31.5919 -31.5919 -31.4912 -31.4912 -31.4773 -31.4773 -2.9285 -2.9285 -2.3616 -2.3616 5.0573 5.0573 5.2914 5.2914 6.3401 6.3401 6.6785 6.6785 7.1032 7.1032 7.3308 7.3308 9.6895 9.6895 10.3264 10.3264 10.4958 10.4958 10.8400 10.8400 11.0318 11.0318 11.2474 11.2474 11.6564 11.6564 12.0151 12.0151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1056-0.3188 ( 5503 PWs) bands (ev): -60.4462 -60.4462 -60.4457 -60.4457 -32.5314 -32.5314 -32.5306 -32.5306 -31.6077 -31.6077 -31.6048 -31.6048 -31.4861 -31.4861 -31.4835 -31.4835 -2.7426 -2.7426 -2.5706 -2.5706 5.0448 5.0448 5.2592 5.2592 6.5914 6.5914 6.7234 6.7234 7.1130 7.1130 7.2211 7.2211 10.0108 10.0108 10.2053 10.2053 10.4089 10.4089 10.6958 10.6958 11.0063 11.0063 11.1592 11.1592 11.5434 11.5434 12.0907 12.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1056-0.1712 ( 5503 PWs) bands (ev): -60.4480 -60.4480 -60.4437 -60.4437 -32.5403 -32.5403 -32.5222 -32.5222 -31.6211 -31.6211 -31.5918 -31.5918 -31.4913 -31.4913 -31.4772 -31.4772 -2.8198 -2.8198 -2.4920 -2.4920 5.2249 5.2249 5.3182 5.3182 6.2879 6.2879 6.8283 6.8283 6.9041 6.9041 7.1677 7.1677 9.8264 9.8264 10.3777 10.3777 10.4814 10.4814 10.8098 10.8098 10.9748 10.9748 11.2514 11.2514 11.5479 11.5479 12.2214 12.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1679 0.1679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0314-0.0472 ( 5499 PWs) bands (ev): -60.4481 -60.4481 -60.4434 -60.4434 -32.5436 -32.5436 -32.5174 -32.5174 -31.6266 -31.6266 -31.5847 -31.5847 -31.4921 -31.4921 -31.4723 -31.4723 -3.0397 -3.0397 -2.3926 -2.3926 5.1304 5.1304 5.4733 5.4733 5.8657 5.8657 6.8275 6.8275 7.1470 7.1470 7.4188 7.4188 9.5463 9.5463 10.4683 10.4683 10.7087 10.7087 10.9096 10.9096 11.0072 11.0072 11.1136 11.1136 11.6229 11.6229 12.0394 12.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9605 0.9605 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0314 0.1004 ( 5510 PWs) bands (ev): -60.4489 -60.4489 -60.4442 -60.4442 -32.5397 -32.5397 -32.5210 -32.5210 -31.6206 -31.6206 -31.5905 -31.5905 -31.4900 -31.4900 -31.4757 -31.4757 -3.0623 -3.0623 -2.3536 -2.3536 4.8470 4.8470 5.2358 5.2358 6.2879 6.2879 6.8789 6.8789 7.3369 7.3369 7.4786 7.4786 9.6996 9.6996 10.3257 10.3257 10.4941 10.4941 10.8936 10.8936 11.0729 11.0729 11.2864 11.2864 11.5777 11.5777 11.9283 11.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0314-0.3424 ( 5500 PWs) bands (ev): -60.4462 -60.4462 -60.4457 -60.4457 -32.5308 -32.5308 -32.5292 -32.5292 -31.6081 -31.6081 -31.6024 -31.6024 -31.4859 -31.4859 -31.4807 -31.4807 -2.9026 -2.9026 -2.5442 -2.5442 4.8515 4.8515 5.1697 5.1697 6.6780 6.6780 6.8022 6.8022 7.3538 7.3538 7.4776 7.4776 9.9133 9.9133 10.1477 10.1477 10.4299 10.4299 10.7663 10.7663 11.1041 11.1041 11.2152 11.2152 11.3900 11.3900 12.1347 12.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0314-0.1948 ( 5489 PWs) bands (ev): -60.4471 -60.4471 -60.4432 -60.4432 -32.5392 -32.5392 -32.5211 -32.5211 -31.6202 -31.6202 -31.5904 -31.5904 -31.4900 -31.4900 -31.4753 -31.4753 -2.8417 -2.8417 -2.6212 -2.6212 5.0734 5.0734 5.3406 5.3406 6.3778 6.3778 6.7973 6.7973 7.0652 7.0652 7.4530 7.4530 9.6911 9.6911 10.3419 10.3419 10.5342 10.5342 10.7332 10.7332 11.0902 11.0902 11.3002 11.3002 11.4737 11.4737 12.0336 12.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2246 0.0945 ( 5506 PWs) bands (ev): -60.4493 -60.4493 -60.4437 -60.4437 -32.5441 -32.5441 -32.5185 -32.5185 -31.6273 -31.6273 -31.5853 -31.5853 -31.4942 -31.4942 -31.4730 -31.4730 -2.6342 -2.6342 -2.5298 -2.5298 4.3814 4.3814 5.5482 5.5482 6.1011 6.1011 6.6440 6.6440 6.7397 6.7397 7.9759 7.9759 9.0735 9.0735 10.3357 10.3357 10.5582 10.5582 11.0264 11.0264 11.0565 11.0565 11.2415 11.2415 11.5376 11.5376 11.8906 11.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2246 0.2421 ( 5500 PWs) bands (ev): -60.4486 -60.4486 -60.4435 -60.4435 -32.5400 -32.5400 -32.5220 -32.5220 -31.6212 -31.6212 -31.5909 -31.5909 -31.4918 -31.4918 -31.4761 -31.4761 -2.7407 -2.7407 -2.4039 -2.4039 4.3565 4.3565 5.0775 5.0775 6.2552 6.2552 6.8410 6.8410 7.0985 7.0985 7.7519 7.7519 9.3292 9.3292 10.2980 10.2980 10.8346 10.8346 11.0258 11.0258 11.0768 11.0768 11.2701 11.2701 11.5057 11.5057 11.9253 11.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0047 0.0047 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2246-0.2007 ( 5494 PWs) bands (ev): -60.4458 -60.4458 -60.4456 -60.4456 -32.5317 -32.5317 -32.5295 -32.5295 -31.6098 -31.6098 -31.6017 -31.6017 -31.4882 -31.4882 -31.4808 -31.4808 -2.7958 -2.7958 -2.3291 -2.3291 4.4584 4.4584 4.6105 4.6105 6.4670 6.4670 7.0095 7.0095 7.3427 7.3427 7.4962 7.4962 9.8553 9.8553 9.9462 9.9462 10.9955 10.9955 11.0134 11.0134 11.1188 11.1188 11.4617 11.4617 11.6272 11.6272 12.0175 12.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0423 0.0423 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0876 0.0708 ( 5500 PWs) bands (ev): -60.4491 -60.4491 -60.4427 -60.4427 -32.5443 -32.5443 -32.5189 -32.5189 -31.6274 -31.6274 -31.5858 -31.5858 -31.4944 -31.4944 -31.4737 -31.4737 -2.6526 -2.6526 -2.4494 -2.4494 4.5496 4.5496 5.5699 5.5699 6.0140 6.0140 6.4654 6.4654 7.0352 7.0352 7.1610 7.1610 9.6299 9.6299 10.4748 10.4748 10.5974 10.5974 10.9756 10.9756 11.0274 11.0274 11.1981 11.1981 11.5271 11.5271 11.9642 11.9642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1596 0.1596 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0876 0.2184 ( 5491 PWs) bands (ev): -60.4480 -60.4480 -60.4425 -60.4425 -32.5402 -32.5402 -32.5223 -32.5223 -31.6213 -31.6213 -31.5913 -31.5913 -31.4922 -31.4922 -31.4768 -31.4768 -2.6324 -2.6324 -2.4644 -2.4644 4.5072 4.5072 5.2609 5.2609 6.3440 6.3440 6.5033 6.5033 7.0003 7.0003 7.3564 7.3564 9.6359 9.6359 10.3742 10.3742 10.6809 10.6809 10.8874 10.8874 11.0296 11.0296 11.3186 11.3186 11.4965 11.4965 11.9987 11.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0876-0.2243 ( 5498 PWs) bands (ev): -60.4459 -60.4459 -60.4457 -60.4457 -32.5320 -32.5320 -32.5301 -32.5301 -31.6097 -31.6097 -31.6027 -31.6027 -31.4883 -31.4883 -31.4820 -31.4820 -2.7406 -2.7406 -2.3338 -2.3338 4.5564 4.5564 4.8200 4.8200 6.4933 6.4933 6.7100 6.7100 7.1874 7.1874 7.2519 7.2519 9.9329 9.9329 10.1540 10.1540 10.7332 10.7332 10.9887 10.9887 11.0835 11.0835 11.3389 11.3389 11.4994 11.4994 11.9450 11.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0679 0.0679 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0876-0.0767 ( 5514 PWs) bands (ev): -60.4491 -60.4491 -60.4446 -60.4446 -32.5405 -32.5405 -32.5225 -32.5225 -31.6215 -31.6215 -31.5917 -31.5917 -31.4924 -31.4924 -31.4771 -31.4771 -2.7509 -2.7509 -2.3287 -2.3287 4.5484 4.5484 5.0349 5.0349 6.2876 6.2876 6.7750 6.7750 6.9458 6.9458 7.2691 7.2691 9.7703 9.7703 10.3450 10.3450 10.7829 10.7829 10.9490 10.9490 11.1313 11.1313 11.2398 11.2398 11.4914 11.4914 11.9623 11.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5730 0.5730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0495 0.0472 ( 5498 PWs) bands (ev): -60.4495 -60.4495 -60.4413 -60.4413 -32.5451 -32.5451 -32.5201 -32.5201 -31.6280 -31.6280 -31.5873 -31.5873 -31.4955 -31.4955 -31.4753 -31.4753 -2.6107 -2.6107 -2.3365 -2.3365 4.7708 4.7708 5.6431 5.6431 5.8882 5.8882 6.3367 6.3367 6.5662 6.5662 7.1296 7.1296 9.8982 9.8982 10.6327 10.6327 10.7342 10.7342 10.7781 10.7781 11.0330 11.0330 11.2295 11.2295 11.5112 11.5112 12.1049 12.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0495 0.1948 ( 5483 PWs) bands (ev): -60.4461 -60.4461 -60.4425 -60.4425 -32.5411 -32.5411 -32.5232 -32.5232 -31.6218 -31.6218 -31.5925 -31.5925 -31.4931 -31.4931 -31.4786 -31.4786 -2.4904 -2.4904 -2.4595 -2.4595 4.8175 4.8175 5.3206 5.3206 6.1084 6.1084 6.4785 6.4785 6.6425 6.6425 7.0422 7.0422 10.1149 10.1149 10.3360 10.3360 10.5848 10.5848 10.9318 10.9318 10.9822 10.9822 11.2506 11.2506 11.4752 11.4752 12.0515 12.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8258 0.8258 0.1048 0.1048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0495-0.2480 ( 5489 PWs) bands (ev): -60.4449 -60.4449 -60.4448 -60.4448 -32.5325 -32.5325 -32.5314 -32.5314 -31.6090 -31.6090 -31.6051 -31.6051 -31.4882 -31.4882 -31.4847 -31.4847 -2.5972 -2.5972 -2.3410 -2.3410 4.7974 4.7974 5.1524 5.1524 6.2300 6.2300 6.3848 6.3848 6.8886 6.8886 7.0120 7.0120 10.1562 10.1562 10.3403 10.3403 10.5098 10.5098 10.8990 10.8990 10.9885 10.9885 11.2152 11.2152 11.4648 11.4648 11.9058 11.9058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.0688 0.0688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0495-0.1004 ( 5494 PWs) bands (ev): -60.4475 -60.4475 -60.4429 -60.4429 -32.5412 -32.5412 -32.5234 -32.5234 -31.6219 -31.6219 -31.5928 -31.5928 -31.4931 -31.4931 -31.4787 -31.4787 -2.6550 -2.6550 -2.2806 -2.2806 4.7933 4.7933 5.2373 5.2373 6.1089 6.1089 6.4316 6.4316 6.7890 6.7890 7.0317 7.0317 10.0100 10.0100 10.3585 10.3585 10.5544 10.5544 11.0205 11.0205 11.1706 11.1706 11.2274 11.2274 11.4724 11.4724 11.8453 11.8453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1865 0.0236 ( 5491 PWs) bands (ev): -60.4482 -60.4482 -60.4411 -60.4411 -32.5460 -32.5460 -32.5211 -32.5211 -31.6288 -31.6288 -31.5886 -31.5886 -31.4966 -31.4966 -31.4766 -31.4766 -2.5003 -2.5003 -2.2841 -2.2841 4.4247 4.4247 5.8386 5.8386 5.9850 5.9850 6.2984 6.2984 6.8372 6.8372 7.0056 7.0056 9.5464 9.5464 10.5174 10.5174 10.5633 10.5633 10.9716 10.9716 11.0992 11.0992 11.3437 11.3437 11.5212 11.5212 12.1093 12.1093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2034 0.2034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1865 0.1712 ( 5473 PWs) bands (ev): -60.4461 -60.4461 -60.4410 -60.4410 -32.5419 -32.5419 -32.5243 -32.5243 -31.6225 -31.6225 -31.5938 -31.5938 -31.4941 -31.4941 -31.4799 -31.4799 -2.4353 -2.4353 -2.3479 -2.3479 4.5654 4.5654 5.2816 5.2816 6.3388 6.3388 6.5351 6.5351 6.6582 6.6582 6.9381 6.9381 9.7936 9.7936 10.3928 10.3928 10.8199 10.8199 10.8877 10.8877 11.1408 11.1408 11.2718 11.2718 11.4599 11.4599 12.3085 12.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1865-0.2716 ( 5470 PWs) bands (ev): -60.4440 -60.4440 -60.4427 -60.4427 -32.5330 -32.5330 -32.5326 -32.5326 -31.6086 -31.6086 -31.6073 -31.6073 -31.4880 -31.4880 -31.4870 -31.4870 -2.4365 -2.4365 -2.3434 -2.3434 4.7686 4.7686 4.9992 4.9992 6.3167 6.3167 6.4783 6.4783 6.7992 6.7992 6.9563 6.9563 9.9594 9.9594 10.2039 10.2039 10.9060 10.9060 10.9640 10.9640 11.0652 11.0652 11.2610 11.2610 11.4942 11.4942 11.8864 11.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9694 0.9694 0.3082 0.3082 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1865-0.1240 ( 5475 PWs) bands (ev): -60.4460 -60.4460 -60.4413 -60.4413 -32.5420 -32.5420 -32.5243 -32.5243 -31.6225 -31.6225 -31.5940 -31.5940 -31.4939 -31.4939 -31.4800 -31.4800 -2.4999 -2.4999 -2.2812 -2.2812 4.5127 4.5127 5.5141 5.5141 6.1057 6.1057 6.3564 6.3564 6.7595 6.7595 7.1614 7.1614 9.5658 9.5658 10.4405 10.4405 10.6487 10.6487 11.0438 11.0438 11.0994 11.0994 11.3837 11.3837 11.4868 11.4868 11.8744 11.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7727 0.1889 ( 5500 PWs) bands (ev): -60.4490 -60.4490 -60.4417 -60.4417 -32.5465 -32.5465 -32.5217 -32.5217 -31.6293 -31.6293 -31.5893 -31.5893 -31.4970 -31.4970 -31.4771 -31.4771 -2.4176 -2.4176 -2.2968 -2.2968 4.1893 4.1893 5.9399 5.9399 6.2046 6.2046 6.2745 6.2745 6.6026 6.6026 7.4561 7.4561 9.0977 9.0977 10.4164 10.4164 10.4875 10.4875 11.0307 11.0307 11.1307 11.1307 11.4482 11.4482 11.5491 11.5491 12.0465 12.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7727 0.3365 ( 5484 PWs) bands (ev): -60.4475 -60.4475 -60.4410 -60.4410 -32.5423 -32.5423 -32.5250 -32.5250 -31.6228 -31.6228 -31.5947 -31.5947 -31.4946 -31.4946 -31.4806 -31.4806 -2.3981 -2.3981 -2.3125 -2.3125 4.3180 4.3180 5.3883 5.3883 6.3581 6.3581 6.4515 6.4515 6.7833 6.7833 7.2129 7.2129 9.3786 9.3786 10.4046 10.4046 10.7552 10.7552 11.0403 11.0403 11.1373 11.1373 11.4261 11.4261 11.4638 11.4638 12.2408 12.2408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7727-0.1063 ( 5456 PWs) bands (ev): -60.4424 -60.4424 -60.4424 -60.4424 -32.5331 -32.5331 -32.5331 -32.5331 -31.6082 -31.6082 -31.6082 -31.6082 -31.4879 -31.4879 -31.4879 -31.4879 -2.3534 -2.3534 -2.3534 -2.3534 4.7267 4.7267 4.7267 4.7267 6.6643 6.6643 6.6643 6.6643 6.7952 6.7952 6.7952 6.7952 9.9741 9.9741 9.9741 9.9741 11.0509 11.0509 11.0510 11.0510 11.2803 11.2803 11.2804 11.2804 11.6917 11.6917 11.6917 11.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9530 ev ! total energy = -384.40431462 Ry Harris-Foulkes estimate = -384.40431462 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.22562563 Ry hartree contribution = 109.24069249 Ry xc contribution = -49.58744714 Ry ewald contribution = -253.83137681 Ry smearing contrib. (-TS) = -0.00055752 Ry convergence has been achieved in 16 iterations Writing output data file CrS.save init_run : 4.02s CPU 4.54s WALL ( 1 calls) electrons : 213.51s CPU 220.74s WALL ( 1 calls) Called by init_run: wfcinit : 3.85s CPU 4.10s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 186.22s CPU 192.84s WALL ( 16 calls) sum_band : 26.36s CPU 26.75s WALL ( 16 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 17 calls) v_h : 0.01s CPU 0.00s WALL ( 17 calls) v_xc : 0.04s CPU 0.04s WALL ( 17 calls) newd : 0.89s CPU 0.90s WALL ( 17 calls) mix_rho : 0.03s CPU 0.03s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.77s CPU 0.71s WALL ( 4356 calls) cegterg : 173.36s CPU 175.76s WALL ( 2112 calls) Called by sum_band: sum_band:bec : 4.49s CPU 4.59s WALL ( 2112 calls) addusdens : 0.35s CPU 0.34s WALL ( 16 calls) Called by *egterg: h_psi : 111.14s CPU 112.67s WALL ( 8559 calls) s_psi : 5.06s CPU 5.23s WALL ( 8559 calls) g_psi : 0.32s CPU 0.31s WALL ( 6315 calls) cdiaghg : 40.97s CPU 41.53s WALL ( 8427 calls) cegterg:over : 5.71s CPU 5.84s WALL ( 6315 calls) cegterg:upda : 5.64s CPU 5.62s WALL ( 6315 calls) cegterg:last : 1.80s CPU 1.84s WALL ( 2126 calls) cdiaghg:chol : 2.46s CPU 2.47s WALL ( 8427 calls) cdiaghg:inve : 1.50s CPU 1.45s WALL ( 8427 calls) cdiaghg:para : 2.25s CPU 2.34s WALL ( 16854 calls) Called by h_psi: h_psi:vloc : 94.08s CPU 95.49s WALL ( 8559 calls) h_psi:vnl : 16.59s CPU 16.74s WALL ( 8559 calls) add_vuspsi : 8.74s CPU 8.64s WALL ( 8559 calls) General routines calbec : 10.29s CPU 10.57s WALL ( 10671 calls) fft : 0.07s CPU 0.07s WALL ( 319 calls) fftw : 106.25s CPU 108.04s WALL ( 1267676 calls) Parallel routines fft_scatter : 41.72s CPU 42.75s WALL ( 1267995 calls) PWSCF : 3m45.01s CPU 3m57.39s WALL This run was terminated on: 17:39: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=