Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:16 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 12 8 3 176 99 19 Max 13 9 4 180 107 22 Sum 451 313 109 6375 3695 725 bravais-lattice index = 14 lattice parameter (alat) = 7.5598 a.u. unit-cell volume = 305.4993 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 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)= 7.559767 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 150 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0078125 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0078125 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0078125 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0078125 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0078125 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0078125 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0078125 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0078125 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0078125 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0078125 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0078125 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0078125 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0078125 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0078125 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0078125 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0078125 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0078125 k( 23) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0078125 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0078125 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0078125 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0078125 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0078125 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0078125 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0078125 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0039062 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0078125 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0078125 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0078125 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0039062 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0078125 k( 36) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0078125 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0078125 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0078125 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0078125 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0078125 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0078125 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0078125 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0078125 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0078125 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0078125 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0078125 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0078125 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0078125 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0078125 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0078125 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0078125 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0078125 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0078125 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0078125 k( 55) = ( 0.1250000 -0.6495191 -0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0078125 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0078125 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0078125 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0078125 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0078125 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0078125 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0078125 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0078125 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0078125 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0078125 k( 66) = ( -0.1250000 -0.0721688 -0.0510310), wk = 0.0039062 k( 67) = ( -0.1250000 -0.0721688 0.1020621), wk = 0.0039062 k( 68) = ( -0.1250000 -0.0721688 0.2551552), wk = 0.0039062 k( 69) = ( -0.1250000 -0.0721688 0.4082483), wk = 0.0039062 k( 70) = ( -0.1250000 -0.0721688 -0.6634035), wk = 0.0039062 k( 71) = ( -0.1250000 -0.0721688 -0.5103104), wk = 0.0039062 k( 72) = ( -0.1250000 -0.0721688 -0.3572173), wk = 0.0039062 k( 73) = ( -0.1250000 -0.0721688 -0.2041241), wk = 0.0039062 k( 74) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0039062 k( 75) = ( -0.2500000 -0.1443376 0.0510310), wk = 0.0039062 k( 76) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0039062 k( 77) = ( -0.2500000 -0.1443376 0.3572173), wk = 0.0039062 k( 78) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0039062 k( 79) = ( -0.2500000 -0.1443376 -0.5613414), wk = 0.0039062 k( 80) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0039062 k( 81) = ( -0.2500000 -0.1443376 -0.2551552), wk = 0.0039062 k( 82) = ( -0.3750000 -0.2165064 -0.1530931), wk = 0.0039062 k( 83) = ( -0.3750000 -0.2165064 0.0000000), wk = 0.0039062 k( 84) = ( -0.3750000 -0.2165064 0.1530931), wk = 0.0039062 k( 85) = ( -0.3750000 -0.2165064 0.3061862), wk = 0.0039062 k( 86) = ( -0.3750000 -0.2165064 -0.7654655), wk = 0.0039062 k( 87) = ( -0.3750000 -0.2165064 -0.6123724), wk = 0.0039062 k( 88) = ( -0.3750000 -0.2165064 -0.4592793), wk = 0.0039062 k( 89) = ( -0.3750000 -0.2165064 -0.3061862), wk = 0.0039062 k( 90) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0019531 k( 91) = ( 0.5000000 0.2886751 0.3572173), wk = 0.0039062 k( 92) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0039062 k( 93) = ( 0.5000000 0.2886751 0.6634035), wk = 0.0039062 k( 94) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0019531 k( 95) = ( -0.2500000 -0.0000000 -0.1530931), wk = 0.0078125 k( 96) = ( 0.1250000 -0.2165064 -0.1530931), wk = 0.0078125 k( 97) = ( 0.1250000 -0.2165064 -0.0000000), wk = 0.0039062 k( 98) = ( -0.2500000 -0.0000000 0.3061862), wk = 0.0078125 k( 99) = ( 0.1250000 -0.2165064 0.3061862), wk = 0.0078125 k( 100) = ( -0.2500000 -0.0000000 -0.7654655), wk = 0.0078125 k( 101) = ( 0.1250000 -0.2165064 -0.7654655), wk = 0.0078125 k( 102) = ( 0.1250000 -0.2165064 -0.6123724), wk = 0.0039062 k( 103) = ( -0.3750000 -0.0721688 -0.2041241), wk = 0.0078125 k( 104) = ( 0.2500000 -0.2886751 -0.2041241), wk = 0.0078125 k( 105) = ( -0.3750000 -0.0721688 -0.0510310), wk = 0.0078125 k( 106) = ( 0.2500000 -0.2886751 -0.0510310), wk = 0.0078125 k( 107) = ( -0.3750000 -0.0721688 0.1020621), wk = 0.0078125 k( 108) = ( 0.2500000 -0.2886751 0.1020621), wk = 0.0078125 k( 109) = ( -0.3750000 -0.0721688 0.2551552), wk = 0.0078125 k( 110) = ( 0.2500000 -0.2886751 0.2551552), wk = 0.0078125 k( 111) = ( -0.3750000 -0.0721688 -0.8164966), wk = 0.0078125 k( 112) = ( 0.2500000 -0.2886751 -0.8164966), wk = 0.0078125 k( 113) = ( -0.3750000 -0.0721688 -0.6634035), wk = 0.0078125 k( 114) = ( 0.2500000 -0.2886751 -0.6634035), wk = 0.0078125 k( 115) = ( -0.3750000 -0.0721688 -0.5103104), wk = 0.0078125 k( 116) = ( 0.2500000 -0.2886751 -0.5103104), wk = 0.0078125 k( 117) = ( -0.3750000 -0.0721688 -0.3572173), wk = 0.0078125 k( 118) = ( 0.2500000 -0.2886751 -0.3572173), wk = 0.0078125 k( 119) = ( 0.5000000 0.4330127 0.1530931), wk = 0.0078125 k( 120) = ( -0.6250000 0.2165064 0.1530931), wk = 0.0078125 k( 121) = ( 0.5000000 0.4330127 0.3061862), wk = 0.0078125 k( 122) = ( -0.6250000 0.2165064 0.3061862), wk = 0.0078125 k( 123) = ( 0.5000000 0.4330127 0.4592793), wk = 0.0078125 k( 124) = ( -0.6250000 0.2165064 0.4592793), wk = 0.0078125 k( 125) = ( 0.5000000 0.4330127 0.6123724), wk = 0.0078125 k( 126) = ( -0.6250000 0.2165064 0.6123724), wk = 0.0078125 k( 127) = ( 0.5000000 0.4330127 -0.4592793), wk = 0.0078125 k( 128) = ( -0.6250000 0.2165064 -0.4592793), wk = 0.0078125 k( 129) = ( 0.5000000 0.4330127 -0.3061862), wk = 0.0078125 k( 130) = ( -0.6250000 0.2165064 -0.3061862), wk = 0.0078125 k( 131) = ( 0.5000000 0.4330127 -0.1530931), wk = 0.0078125 k( 132) = ( -0.6250000 0.2165064 -0.1530931), wk = 0.0078125 k( 133) = ( 0.5000000 0.4330127 -0.0000000), wk = 0.0078125 k( 134) = ( -0.6250000 0.2165064 0.0000000), wk = 0.0078125 k( 135) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0078125 k( 136) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0078125 k( 137) = ( 0.5000000 0.5773503 0.2551552), wk = 0.0078125 k( 138) = ( -0.7500000 0.1443376 0.2551552), wk = 0.0078125 k( 139) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0039062 k( 140) = ( 0.5000000 0.5773503 -0.3572173), wk = 0.0078125 k( 141) = ( -0.7500000 0.1443376 -0.3572173), wk = 0.0078125 k( 142) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0039062 k( 143) = ( 0.3750000 0.5051815 0.0510310), wk = 0.0078125 k( 144) = ( -0.6250000 0.0721688 0.0510310), wk = 0.0078125 k( 145) = ( 0.3750000 0.5051815 0.2041241), wk = 0.0039062 k( 146) = ( 0.3750000 0.5051815 0.5103104), wk = 0.0078125 k( 147) = ( -0.6250000 0.0721688 0.5103104), wk = 0.0078125 k( 148) = ( 0.3750000 0.5051815 -0.5613414), wk = 0.0078125 k( 149) = ( -0.6250000 0.0721688 -0.5613414), wk = 0.0078125 k( 150) = ( 0.3750000 0.5051815 -0.4082483), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0078125 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0078125 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0078125 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0078125 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0078125 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0078125 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0078125 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0078125 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0078125 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0078125 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0078125 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0078125 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0078125 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0078125 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0078125 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0078125 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0078125 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0078125 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0078125 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0078125 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 35) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0078125 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0078125 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0078125 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0078125 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0078125 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0078125 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0078125 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0078125 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0078125 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0078125 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0078125 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0078125 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0078125 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0078125 k( 56) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0078125 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0078125 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0078125 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0078125 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0078125 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0078125 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0078125 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0078125 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0078125 k( 66) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 67) = ( -0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 68) = ( -0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 69) = ( -0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 70) = ( -0.1250000 -0.1250000 -0.6250000), wk = 0.0039062 k( 71) = ( -0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 72) = ( -0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 73) = ( -0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 74) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 75) = ( -0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 76) = ( -0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 77) = ( -0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 78) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0039062 k( 79) = ( -0.2500000 -0.2500000 -0.6250000), wk = 0.0039062 k( 80) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 81) = ( -0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 82) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 83) = ( -0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 84) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 85) = ( -0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 86) = ( -0.3750000 -0.3750000 -0.8750000), wk = 0.0039062 k( 87) = ( -0.3750000 -0.3750000 -0.7500000), wk = 0.0039062 k( 88) = ( -0.3750000 -0.3750000 -0.6250000), wk = 0.0039062 k( 89) = ( -0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 90) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0019531 k( 91) = ( 0.5000000 0.5000000 0.6250000), wk = 0.0039062 k( 92) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0039062 k( 93) = ( 0.5000000 0.5000000 0.8750000), wk = 0.0039062 k( 94) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0019531 k( 95) = ( -0.2500000 -0.1250000 -0.2500000), wk = 0.0078125 k( 96) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0078125 k( 97) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 98) = ( -0.2500000 -0.1250000 0.1250000), wk = 0.0078125 k( 99) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 100) = ( -0.2500000 -0.1250000 -0.7500000), wk = 0.0078125 k( 101) = ( 0.1250000 -0.1250000 -0.6250000), wk = 0.0078125 k( 102) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 103) = ( -0.3750000 -0.2500000 -0.3750000), wk = 0.0078125 k( 104) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0078125 k( 105) = ( -0.3750000 -0.2500000 -0.2500000), wk = 0.0078125 k( 106) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0078125 k( 107) = ( -0.3750000 -0.2500000 -0.1250000), wk = 0.0078125 k( 108) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0078125 k( 109) = ( -0.3750000 -0.2500000 0.0000000), wk = 0.0078125 k( 110) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 111) = ( -0.3750000 -0.2500000 -0.8750000), wk = 0.0078125 k( 112) = ( 0.2500000 -0.1250000 -0.6250000), wk = 0.0078125 k( 113) = ( -0.3750000 -0.2500000 -0.7500000), wk = 0.0078125 k( 114) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0078125 k( 115) = ( -0.3750000 -0.2500000 -0.6250000), wk = 0.0078125 k( 116) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0078125 k( 117) = ( -0.3750000 -0.2500000 -0.5000000), wk = 0.0078125 k( 118) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0078125 k( 119) = ( 0.5000000 0.6250000 0.5000000), wk = 0.0078125 k( 120) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0078125 k( 121) = ( 0.5000000 0.6250000 0.6250000), wk = 0.0078125 k( 122) = ( -0.6250000 -0.1250000 0.0000000), wk = 0.0078125 k( 123) = ( 0.5000000 0.6250000 0.7500000), wk = 0.0078125 k( 124) = ( -0.6250000 -0.1250000 0.1250000), wk = 0.0078125 k( 125) = ( 0.5000000 0.6250000 0.8750000), wk = 0.0078125 k( 126) = ( -0.6250000 -0.1250000 0.2500000), wk = 0.0078125 k( 127) = ( 0.5000000 0.6250000 -0.0000000), wk = 0.0078125 k( 128) = ( -0.6250000 -0.1250000 -0.6250000), wk = 0.0078125 k( 129) = ( 0.5000000 0.6250000 0.1250000), wk = 0.0078125 k( 130) = ( -0.6250000 -0.1250000 -0.5000000), wk = 0.0078125 k( 131) = ( 0.5000000 0.6250000 0.2500000), wk = 0.0078125 k( 132) = ( -0.6250000 -0.1250000 -0.3750000), wk = 0.0078125 k( 133) = ( 0.5000000 0.6250000 0.3750000), wk = 0.0078125 k( 134) = ( -0.6250000 -0.1250000 -0.2500000), wk = 0.0078125 k( 135) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0078125 k( 136) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0078125 k( 137) = ( 0.5000000 0.7500000 0.6250000), wk = 0.0078125 k( 138) = ( -0.7500000 -0.2500000 -0.1250000), wk = 0.0078125 k( 139) = ( -0.7500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.5000000 0.7500000 0.1250000), wk = 0.0078125 k( 141) = ( -0.7500000 -0.2500000 -0.6250000), wk = 0.0078125 k( 142) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 143) = ( 0.3750000 0.6250000 0.3750000), wk = 0.0078125 k( 144) = ( -0.6250000 -0.2500000 -0.2500000), wk = 0.0078125 k( 145) = ( 0.3750000 0.6250000 0.5000000), wk = 0.0039062 k( 146) = ( 0.3750000 0.6250000 0.7500000), wk = 0.0078125 k( 147) = ( -0.6250000 -0.2500000 0.1250000), wk = 0.0078125 k( 148) = ( 0.3750000 0.6250000 -0.1250000), wk = 0.0078125 k( 149) = ( -0.6250000 -0.2500000 -0.7500000), wk = 0.0078125 k( 150) = ( 0.3750000 0.6250000 -0.0000000), wk = 0.0039062 Dense grid: 6375 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 3695 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 28, 24) NL pseudopotentials 0.01 Mb ( 14, 56) Each V/rho on FFT grid 0.01 Mb ( 625) Each G-vector array 0.00 Mb ( 177) G-vector shells 0.00 Mb ( 81) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 28, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.08 Mb ( 625, 8) Initial potential from superposition of free atoms starting charge 15.99719, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 1.1 total cpu time spent up to now is 7.2 secs total energy = -44.99400122 Ry Harris-Foulkes estimate = -45.04277418 Ry estimated scf accuracy < 0.10028351 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 2.2 total cpu time spent up to now is 9.7 secs total energy = -45.01146304 Ry Harris-Foulkes estimate = -45.01339502 Ry estimated scf accuracy < 0.00455515 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 2.6 total cpu time spent up to now is 12.6 secs total energy = -45.01226244 Ry Harris-Foulkes estimate = -45.01221602 Ry estimated scf accuracy < 0.00032964 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.4 total cpu time spent up to now is 15.0 secs total energy = -45.01227289 Ry Harris-Foulkes estimate = -45.01227282 Ry estimated scf accuracy < 0.00000118 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 2.2 total cpu time spent up to now is 17.6 secs total energy = -45.01227341 Ry Harris-Foulkes estimate = -45.01227347 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 20.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 459 PWs) bands (ev): -5.7676 -5.7676 2.6788 2.6788 8.8586 8.8586 8.8586 8.8586 8.9120 8.9120 11.2845 11.2845 11.2845 11.2845 11.2845 11.2845 13.9197 13.9197 13.9197 13.9197 15.4992 15.4992 20.4035 20.4035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1531 ( 471 PWs) bands (ev): -5.5900 -5.5900 2.2806 2.2806 7.5367 7.5367 8.6620 8.6620 8.6727 8.6727 11.3462 11.3462 11.4054 11.4054 12.8442 12.8442 13.9454 13.9454 13.9804 13.9804 16.3898 16.3898 19.6672 19.6672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3062 ( 477 PWs) bands (ev): -5.0779 -5.0779 1.1734 1.1734 6.1665 6.1665 8.3418 8.3418 8.3713 8.3713 10.9132 10.9132 11.0346 11.0346 14.7913 14.7913 14.9210 14.9210 14.9651 14.9651 18.0325 18.0325 19.7345 19.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.4593 ( 465 PWs) bands (ev): -4.3427 -4.3427 -0.1851 -0.1851 5.4650 5.4650 8.1705 8.1705 8.2396 8.2396 10.2533 10.2533 10.4067 10.4067 16.3275 16.3275 16.8047 16.8047 16.8381 16.8381 18.0307 18.0307 23.0542 23.0555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 464 PWs) bands (ev): -3.8733 -3.8733 -0.9084 -0.9084 5.2576 5.2576 8.1366 8.1366 8.2279 8.2279 9.9598 9.9598 10.1317 10.1317 16.6638 16.6638 18.3642 18.3642 18.3733 18.3733 18.6152 18.6152 21.1641 21.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 471 PWs) bands (ev): -5.5900 -5.5900 2.2806 2.2806 7.5367 7.5367 8.6620 8.6620 8.6727 8.6727 11.3462 11.3462 11.4054 11.4054 12.8442 12.8442 13.9454 13.9454 13.9804 13.9804 16.3898 16.3898 19.6672 19.6672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.1021 ( 471 PWs) bands (ev): -5.5295 -5.5295 2.1781 2.1781 7.8292 7.8292 7.8520 7.8520 8.4050 8.4050 10.9990 10.9990 12.7225 12.7225 12.7324 12.7324 13.7400 13.7400 14.2594 14.2594 16.5837 16.5837 20.8935 20.8936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.2552 ( 470 PWs) bands (ev): -5.1243 -5.1243 1.3748 1.3748 6.3249 6.3249 7.3011 7.3011 8.9935 8.9935 10.0476 10.0476 12.9069 12.9069 13.4303 13.4303 15.1371 15.1371 15.3158 15.3158 18.2467 18.2467 20.0415 20.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 458 PWs) bands (ev): -4.4400 -4.4400 0.1438 0.1438 5.1917 5.1917 7.1268 7.1268 9.0228 9.0228 9.8144 9.8144 12.1064 12.1064 14.2290 14.2290 17.0278 17.0278 17.2894 17.2894 18.9905 18.9905 22.0151 22.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 459 PWs) bands (ev): -3.7806 -3.7806 -0.8595 -0.8595 4.6619 4.6619 7.3330 7.3330 8.3055 8.3055 10.4727 10.4727 11.3167 11.3167 15.6592 15.6592 17.6081 17.6081 18.4223 18.4223 19.7878 19.7878 21.4114 21.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 455 PWs) bands (ev): -3.9579 -3.9579 -0.6053 -0.6053 4.6480 4.6480 7.8712 7.8712 7.9447 7.9447 10.7058 10.7058 11.2001 11.2001 15.8611 15.8611 16.5589 16.5589 17.7837 17.7837 20.3443 20.3443 20.7275 20.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 463 PWs) bands (ev): -4.6946 -4.6946 0.5723 0.5723 5.2039 5.2039 7.7671 7.7671 8.8199 8.8199 10.2445 10.2445 12.0442 12.0442 14.3337 14.3337 14.7352 14.7352 17.5025 17.5025 19.1413 19.1413 20.6915 20.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 469 PWs) bands (ev): -5.2986 -5.2986 1.6876 1.6876 6.4334 6.4334 7.8560 7.8560 9.5360 9.5360 10.0513 10.0513 12.8121 12.8121 12.9200 12.9200 13.8778 13.8778 15.4398 15.4398 17.6409 17.6409 19.8230 19.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2887-0.1021 ( 477 PWs) bands (ev): -5.0779 -5.0779 1.1734 1.1734 6.1665 6.1665 8.3418 8.3418 8.3713 8.3713 10.9132 10.9132 11.0346 11.0346 14.7913 14.7913 14.9210 14.9210 14.9651 14.9651 18.0325 18.0325 19.7345 19.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.0510 ( 470 PWs) bands (ev): -5.1243 -5.1243 1.3748 1.3748 6.3249 6.3249 7.3011 7.3011 8.9935 8.9935 10.0476 10.0476 12.9069 12.9069 13.4303 13.4303 15.1371 15.1371 15.3158 15.3158 18.2467 18.2467 20.0415 20.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 456 PWs) bands (ev): -4.8274 -4.8274 0.9434 0.9434 6.5649 6.5649 6.5789 6.5789 7.6018 7.6018 9.4975 9.4975 14.9267 14.9267 15.0552 15.0552 15.0828 15.0828 15.3095 15.3096 19.1923 19.1923 22.0817 22.0828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9046 0.9046 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 456 PWs) bands (ev): -4.2238 -4.2238 0.0320 0.0320 5.2433 5.2433 6.2425 6.2425 8.0975 8.0975 9.1933 9.1933 14.4415 14.4415 14.6005 14.6005 17.5250 17.5250 17.6013 17.6013 20.6842 20.6842 22.3079 22.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 459 PWs) bands (ev): -3.4859 -3.4859 -0.9400 -0.9400 4.1278 4.1278 6.3292 6.3292 7.8600 7.8600 10.7177 10.7177 13.5350 13.5350 14.3639 14.3639 18.5917 18.5917 19.0643 19.0643 20.6593 20.6593 21.6989 21.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 456 PWs) bands (ev): -3.3507 -3.3507 -1.0985 -1.0985 3.6890 3.6890 6.8302 6.8302 7.7287 7.7287 12.2899 12.2899 12.6285 12.6285 14.2667 14.2667 16.7149 16.7149 18.4927 18.4927 20.4545 20.4545 23.7798 23.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 463 PWs) bands (ev): -4.0358 -4.0358 -0.2692 -0.2692 4.0536 4.0536 7.7039 7.7039 7.7708 7.7708 11.4829 11.4829 12.9309 12.9309 13.8168 13.8168 15.2109 15.2109 19.4138 19.4138 20.0215 20.0215 21.9774 21.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 463 PWs) bands (ev): -4.6946 -4.6946 0.5723 0.5723 5.2039 5.2039 7.7671 7.7671 8.8199 8.8199 10.2445 10.2445 12.0442 12.0442 14.3337 14.3337 14.7352 14.7352 17.5025 17.5025 19.1413 19.1413 20.6915 20.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 465 PWs) bands (ev): -4.3427 -4.3427 -0.1851 -0.1851 5.4650 5.4650 8.1705 8.1705 8.2396 8.2396 10.2533 10.2533 10.4067 10.4067 16.3275 16.3275 16.8047 16.8047 16.8381 16.8381 18.0307 18.0307 23.0542 23.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 458 PWs) bands (ev): -4.4400 -4.4400 0.1438 0.1438 5.1917 5.1917 7.1268 7.1268 9.0228 9.0228 9.8144 9.8144 12.1064 12.1064 14.2290 14.2290 17.0278 17.0278 17.2894 17.2894 18.9905 18.9905 22.0151 22.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 456 PWs) bands (ev): -4.2238 -4.2238 0.0320 0.0320 5.2433 5.2433 6.2425 6.2425 8.0975 8.0975 9.1933 9.1933 14.4415 14.4415 14.6005 14.6005 17.5250 17.5250 17.6013 17.6013 20.6842 20.6842 22.3079 22.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 452 PWs) bands (ev): -3.7043 -3.7043 -0.6276 -0.6276 5.7521 5.7521 5.7589 5.7589 7.1137 7.1137 8.0192 8.0192 16.9006 16.9006 17.1072 17.1072 17.2318 17.2318 17.2746 17.2746 22.1511 22.1511 22.2464 22.2464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 460 PWs) bands (ev): -2.9690 -2.9690 -1.4701 -1.4701 4.6067 4.6067 5.6932 5.6932 7.3729 7.3729 8.7129 8.7129 16.0921 16.0921 16.3027 16.3027 18.8420 18.8420 19.3265 19.3265 21.0384 21.0384 21.7011 21.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 458 PWs) bands (ev): -2.6871 -2.6871 -1.7367 -1.7367 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9708 22.9708 23.0037 23.0037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 456 PWs) bands (ev): -3.3507 -3.3507 -1.0985 -1.0985 3.6890 3.6890 6.8302 6.8302 7.7287 7.7287 12.2899 12.2899 12.6285 12.6285 14.2667 14.2667 16.7149 16.7149 18.4927 18.4927 20.4545 20.4545 23.7799 23.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 455 PWs) bands (ev): -3.9579 -3.9579 -0.6053 -0.6053 4.6480 4.6480 7.8712 7.8712 7.9447 7.9447 10.7058 10.7058 11.2001 11.2001 15.8611 15.8611 16.5589 16.5589 17.7837 17.7837 20.3443 20.3443 20.7275 20.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 464 PWs) bands (ev): -3.8733 -3.8733 -0.9084 -0.9084 5.2576 5.2576 8.1366 8.1366 8.2279 8.2279 9.9598 9.9598 10.1317 10.1317 16.6638 16.6638 18.3642 18.3642 18.3733 18.3733 18.6152 18.6152 21.1641 21.1642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 459 PWs) bands (ev): -3.7806 -3.7806 -0.8595 -0.8595 4.6619 4.6619 7.3330 7.3330 8.3055 8.3055 10.4727 10.4727 11.3167 11.3167 15.6592 15.6592 17.6081 17.6081 18.4223 18.4223 19.7878 19.7878 21.4113 21.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 459 PWs) bands (ev): -3.4859 -3.4859 -0.9400 -0.9400 4.1278 4.1278 6.3292 6.3292 7.8600 7.8600 10.7177 10.7177 13.5350 13.5350 14.3639 14.3639 18.5917 18.5917 19.0643 19.0643 20.6593 20.6593 21.6989 21.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 460 PWs) bands (ev): -2.9690 -2.9690 -1.4701 -1.4701 4.6067 4.6067 5.6932 5.6932 7.3729 7.3729 8.7129 8.7129 16.0921 16.0921 16.3027 16.3027 18.8420 18.8420 19.3265 19.3265 21.0384 21.0384 21.7011 21.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 460 PWs) bands (ev): -2.2531 -2.2531 -2.2531 -2.2531 5.4786 5.4786 5.4786 5.4786 7.2091 7.2091 7.2091 7.2091 18.1588 18.1588 18.1588 18.1588 19.2528 19.2528 19.2528 19.2528 19.7967 19.7967 19.7967 19.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 470 PWs) bands (ev): -5.1243 -5.1243 1.3748 1.3748 6.3249 6.3249 7.3011 7.3011 8.9935 8.9935 10.0476 10.0476 12.9069 12.9069 13.4303 13.4303 15.1371 15.1371 15.3158 15.3158 18.2467 18.2467 20.0415 20.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0000 ( 469 PWs) bands (ev): -5.2986 -5.2986 1.6876 1.6876 6.4334 6.4334 7.8560 7.8560 9.5360 9.5360 10.0513 10.0513 12.8121 12.8121 12.9200 12.9200 13.8778 13.8778 15.4398 15.4398 17.6409 17.6409 19.8230 19.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.2165 0.3062 ( 464 PWs) bands (ev): -4.6215 -4.6215 0.5687 0.5687 5.2043 5.2043 6.8828 6.8828 9.3800 9.3800 9.4314 9.4314 12.8999 12.8999 14.4863 14.4863 15.0034 15.0034 17.9737 17.9737 19.7185 19.7185 20.7546 20.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.7655 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.6124 ( 470 PWs) bands (ev): -3.4092 -3.4092 -1.0990 -1.0990 3.9741 3.9741 6.2887 6.2887 8.7526 8.7526 10.8909 10.8909 12.7629 12.7629 14.5173 14.5173 17.2779 17.2779 19.0744 19.0744 20.7330 20.7330 20.8915 20.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.2041 ( 458 PWs) bands (ev): -4.4400 -4.4400 0.1438 0.1438 5.1917 5.1917 7.1268 7.1268 9.0228 9.0228 9.8144 9.8144 12.1064 12.1064 14.2290 14.2290 17.0278 17.0278 17.2894 17.2894 18.9905 18.9905 22.0151 22.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 463 PWs) bands (ev): -4.6946 -4.6946 0.5723 0.5723 5.2039 5.2039 7.7671 7.7671 8.8199 8.8199 10.2445 10.2445 12.0442 12.0442 14.3337 14.3337 14.7352 14.7352 17.5025 17.5025 19.1413 19.1413 20.6915 20.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608 0.1021 ( 464 PWs) bands (ev): -4.6215 -4.6215 0.5687 0.5687 5.2043 5.2043 6.8828 6.8828 9.3800 9.3800 9.4314 9.4314 12.8999 12.8999 14.4863 14.4863 15.0034 15.0034 17.9737 17.9737 19.7185 19.7185 20.7546 20.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608 0.2552 ( 456 PWs) bands (ev): -4.2238 -4.2238 0.0320 0.0320 5.2433 5.2433 6.2425 6.2425 8.0975 8.0975 9.1933 9.1933 14.4415 14.4415 14.6005 14.6005 17.5250 17.5250 17.6013 17.6013 20.6842 20.6842 22.3080 22.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.8165 ( 463 PWs) bands (ev): -3.5565 -3.5565 -0.7892 -0.7892 4.5749 4.5749 5.4887 5.4887 8.9076 8.9076 8.9403 8.9403 13.9025 13.9025 16.2145 16.2145 17.0859 17.0859 20.4621 20.4621 20.7655 20.7655 22.4490 22.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1099 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.5103 ( 462 PWs) bands (ev): -3.1685 -3.1685 -1.2157 -1.2157 3.6601 3.6601 5.6320 5.6320 9.0187 9.0187 11.5044 11.5044 13.0520 13.0520 14.0410 14.0410 17.1150 17.1150 18.9957 18.9957 21.8915 21.8915 23.1873 23.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.3572 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495 0.1531 ( 459 PWs) bands (ev): -3.7806 -3.7806 -0.8595 -0.8595 4.6619 4.6619 7.3330 7.3330 8.3055 8.3055 10.4727 10.4727 11.3167 11.3167 15.6592 15.6592 17.6081 17.6081 18.4223 18.4223 19.7878 19.7878 21.4114 21.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 455 PWs) bands (ev): -3.9579 -3.9579 -0.6053 -0.6053 4.6480 4.6480 7.8712 7.8712 7.9447 7.9447 10.7058 10.7058 11.2001 11.2001 15.8611 15.8611 16.5589 16.5589 17.7837 17.7837 20.3443 20.3443 20.7275 20.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495 0.6124 ( 463 PWs) bands (ev): -3.5565 -3.5565 -0.7892 -0.7892 4.5749 4.5749 5.4887 5.4887 8.9076 8.9076 8.9403 8.9403 13.9025 13.9025 16.2145 16.2145 17.0859 17.0859 20.4621 20.4621 20.7655 20.7655 22.4490 22.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 460 PWs) bands (ev): -2.9690 -2.9690 -1.4701 -1.4701 4.6067 4.6067 5.6932 5.6932 7.3729 7.3729 8.7129 8.7129 16.0921 16.0921 16.3027 16.3027 18.8420 18.8420 19.3265 19.3265 21.0384 21.0384 21.7011 21.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 456 PWs) bands (ev): -2.2277 -2.2277 -2.2111 -2.2111 4.6274 4.6274 4.6812 4.6812 8.7111 8.7111 8.7193 8.7193 15.4860 15.4860 15.5794 15.5794 19.5537 19.5537 19.6445 19.6445 21.2822 21.2822 21.3050 21.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1099 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.6495-0.0000 ( 470 PWs) bands (ev): -3.4092 -3.4092 -1.0990 -1.0990 3.9741 3.9741 6.2887 6.2887 8.7526 8.7526 10.8909 10.8909 12.7629 12.7629 14.5173 14.5173 17.2779 17.2779 19.0744 19.0744 20.7330 20.7330 20.8915 20.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.1021 ( 459 PWs) bands (ev): -3.4859 -3.4859 -0.9400 -0.9400 4.1278 4.1278 6.3292 6.3292 7.8600 7.8600 10.7177 10.7177 13.5350 13.5350 14.3639 14.3639 18.5917 18.5917 19.0643 19.0643 20.6593 20.6593 21.6989 21.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.2552 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.4082 ( 463 PWs) bands (ev): -4.0358 -4.0358 -0.2692 -0.2692 4.0536 4.0536 7.7039 7.7039 7.7708 7.7708 11.4829 11.4829 12.9309 12.9309 13.8168 13.8168 15.2109 15.2109 19.4138 19.4138 20.0215 20.0215 21.9775 21.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1099 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217-0.2041 ( 464 PWs) bands (ev): -2.1990 -2.1990 -2.1749 -2.1749 4.1462 4.1462 4.2093 4.2093 10.4098 10.4098 10.4632 10.4632 13.2691 13.2691 13.4198 13.4198 19.6894 19.6894 19.8048 19.8048 21.7526 21.7526 21.8517 21.8517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774 0.0510 ( 456 PWs) bands (ev): -3.3507 -3.3507 -1.0985 -1.0985 3.6890 3.6890 6.8302 6.8302 7.7287 7.7287 12.2899 12.2899 12.6285 12.6285 14.2667 14.2667 16.7149 16.7149 18.4927 18.4927 20.4545 20.4545 23.7799 23.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774 0.2041 ( 470 PWs) bands (ev): -3.4092 -3.4092 -1.0990 -1.0990 3.9741 3.9741 6.2887 6.2887 8.7526 8.7526 10.8909 10.8909 12.7629 12.7629 14.5173 14.5173 17.2779 17.2779 19.0744 19.0744 20.7330 20.7330 20.8915 20.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774 0.5103 ( 462 PWs) bands (ev): -3.1685 -3.1685 -1.2157 -1.2157 3.6601 3.6601 5.6320 5.6320 9.0187 9.0187 11.5044 11.5044 13.0520 13.0520 14.0410 14.0410 17.1150 17.1150 18.9957 18.9957 21.8915 21.8915 23.1873 23.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774-0.5613 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1099 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774-0.4082 ( 458 PWs) bands (ev): -2.6871 -2.6871 -1.7367 -1.7367 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9708 22.9708 23.0037 23.0037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.0722-0.0510 ( 471 PWs) bands (ev): -5.5900 -5.5900 2.2806 2.2806 7.5367 7.5367 8.6620 8.6620 8.6727 8.6727 11.3462 11.3462 11.4054 11.4054 12.8442 12.8442 13.9454 13.9454 13.9804 13.9804 16.3898 16.3898 19.6672 19.6672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.0722 0.1021 ( 471 PWs) bands (ev): -5.5295 -5.5295 2.1781 2.1781 7.8292 7.8292 7.8520 7.8520 8.4050 8.4050 10.9990 10.9990 12.7225 12.7225 12.7324 12.7324 13.7400 13.7400 14.2594 14.2594 16.5837 16.5837 20.8940 20.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.0722 0.2552 ( 470 PWs) bands (ev): -5.1243 -5.1243 1.3748 1.3748 6.3249 6.3249 7.3011 7.3011 8.9935 8.9935 10.0476 10.0476 12.9069 12.9069 13.4303 13.4303 15.1371 15.1371 15.3158 15.3158 18.2467 18.2467 20.0415 20.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.0722 0.4082 ( 458 PWs) bands (ev): -4.4400 -4.4400 0.1438 0.1438 5.1917 5.1917 7.1268 7.1268 9.0228 9.0228 9.8144 9.8144 12.1064 12.1064 14.2290 14.2290 17.0278 17.0278 17.2894 17.2894 18.9905 18.9905 22.0151 22.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.0722-0.6634 ( 459 PWs) bands (ev): -3.7806 -3.7806 -0.8595 -0.8595 4.6619 4.6619 7.3330 7.3330 8.3055 8.3055 10.4727 10.4727 11.3167 11.3167 15.6592 15.6592 17.6081 17.6081 18.4223 18.4223 19.7878 19.7878 21.4114 21.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.0722-0.5103 ( 455 PWs) bands (ev): -3.9579 -3.9579 -0.6053 -0.6053 4.6480 4.6480 7.8712 7.8712 7.9447 7.9447 10.7058 10.7058 11.2001 11.2001 15.8611 15.8611 16.5589 16.5589 17.7837 17.7837 20.3443 20.3443 20.7275 20.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.0722-0.3572 ( 463 PWs) bands (ev): -4.6946 -4.6946 0.5723 0.5723 5.2039 5.2039 7.7671 7.7671 8.8199 8.8199 10.2445 10.2445 12.0442 12.0442 14.3337 14.3337 14.7352 14.7352 17.5025 17.5025 19.1413 19.1413 20.6915 20.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.0722-0.2041 ( 469 PWs) bands (ev): -5.2986 -5.2986 1.6876 1.6876 6.4334 6.4334 7.8560 7.8560 9.5360 9.5360 10.0513 10.0513 12.8121 12.8121 12.9200 12.9200 13.8778 13.8778 15.4398 15.4398 17.6409 17.6409 19.8230 19.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.2500-0.1443-0.1021 ( 477 PWs) bands (ev): -5.0779 -5.0779 1.1734 1.1734 6.1665 6.1665 8.3418 8.3418 8.3713 8.3713 10.9132 10.9132 11.0346 11.0346 14.7913 14.7913 14.9210 14.9210 14.9651 14.9651 18.0325 18.0325 19.7345 19.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.1443 0.0510 ( 470 PWs) bands (ev): -5.1243 -5.1243 1.3748 1.3748 6.3249 6.3249 7.3011 7.3011 8.9935 8.9935 10.0476 10.0476 12.9069 12.9069 13.4303 13.4303 15.1371 15.1371 15.3158 15.3158 18.2467 18.2467 20.0415 20.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.2041 ( 456 PWs) bands (ev): -4.8274 -4.8274 0.9434 0.9434 6.5649 6.5649 6.5789 6.5789 7.6018 7.6018 9.4975 9.4975 14.9267 14.9267 15.0552 15.0552 15.0828 15.0828 15.3096 15.3096 19.1923 19.1923 22.0820 22.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9046 0.9046 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.3572 ( 456 PWs) bands (ev): -4.2238 -4.2238 0.0320 0.0320 5.2433 5.2433 6.2425 6.2425 8.0975 8.0975 9.1933 9.1933 14.4415 14.4415 14.6005 14.6005 17.5250 17.5250 17.6013 17.6013 20.6842 20.6842 22.3080 22.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.1443-0.7144 ( 459 PWs) bands (ev): -3.4859 -3.4859 -0.9400 -0.9400 4.1278 4.1278 6.3292 6.3292 7.8600 7.8600 10.7177 10.7177 13.5350 13.5350 14.3639 14.3639 18.5917 18.5917 19.0643 19.0643 20.6593 20.6594 21.6989 21.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.1443-0.5613 ( 456 PWs) bands (ev): -3.3507 -3.3507 -1.0985 -1.0985 3.6890 3.6890 6.8302 6.8302 7.7287 7.7287 12.2899 12.2899 12.6285 12.6285 14.2667 14.2667 16.7149 16.7149 18.4927 18.4927 20.4545 20.4545 23.7798 23.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.1443-0.4082 ( 463 PWs) bands (ev): -4.0358 -4.0358 -0.2692 -0.2692 4.0536 4.0536 7.7039 7.7039 7.7708 7.7708 11.4829 11.4829 12.9309 12.9309 13.8168 13.8168 15.2109 15.2109 19.4138 19.4138 20.0215 20.0215 21.9774 21.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.2552 ( 463 PWs) bands (ev): -4.6946 -4.6946 0.5723 0.5723 5.2039 5.2039 7.7671 7.7671 8.8199 8.8199 10.2445 10.2445 12.0442 12.0442 14.3337 14.3337 14.7352 14.7352 17.5025 17.5025 19.1413 19.1413 20.6915 20.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2165-0.1531 ( 465 PWs) bands (ev): -4.3427 -4.3427 -0.1851 -0.1851 5.4650 5.4650 8.1705 8.1705 8.2396 8.2396 10.2533 10.2533 10.4067 10.4067 16.3275 16.3275 16.8047 16.8047 16.8381 16.8381 18.0307 18.0307 23.0542 23.0543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2165 0.0000 ( 458 PWs) bands (ev): -4.4400 -4.4400 0.1438 0.1438 5.1917 5.1917 7.1268 7.1268 9.0228 9.0228 9.8144 9.8144 12.1064 12.1064 14.2290 14.2290 17.0278 17.0278 17.2894 17.2894 18.9905 18.9905 22.0151 22.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2165 0.1531 ( 456 PWs) bands (ev): -4.2238 -4.2238 0.0320 0.0320 5.2433 5.2433 6.2425 6.2425 8.0975 8.0975 9.1933 9.1933 14.4415 14.4415 14.6005 14.6005 17.5250 17.5250 17.6013 17.6013 20.6842 20.6842 22.3079 22.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2165 0.3062 ( 452 PWs) bands (ev): -3.7043 -3.7043 -0.6276 -0.6276 5.7521 5.7521 5.7589 5.7589 7.1137 7.1137 8.0192 8.0192 16.9006 16.9006 17.1072 17.1072 17.2318 17.2318 17.2746 17.2746 22.1511 22.1511 22.2465 22.2465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2165-0.7655 ( 460 PWs) bands (ev): -2.9690 -2.9690 -1.4701 -1.4701 4.6067 4.6067 5.6932 5.6932 7.3729 7.3729 8.7129 8.7129 16.0921 16.0921 16.3027 16.3027 18.8420 18.8420 19.3265 19.3265 21.0384 21.0384 21.7011 21.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2165-0.6124 ( 458 PWs) bands (ev): -2.6871 -2.6871 -1.7367 -1.7367 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9708 22.9708 23.0037 23.0037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2165-0.4593 ( 456 PWs) bands (ev): -3.3507 -3.3507 -1.0985 -1.0985 3.6890 3.6890 6.8302 6.8302 7.7287 7.7287 12.2899 12.2899 12.6285 12.6285 14.2667 14.2667 16.7149 16.7149 18.4927 18.4927 20.4545 20.4545 23.7799 23.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2165-0.3062 ( 455 PWs) bands (ev): -3.9579 -3.9579 -0.6053 -0.6053 4.6480 4.6480 7.8712 7.8712 7.9447 7.9447 10.7058 10.7058 11.2001 11.2001 15.8611 15.8611 16.5589 16.5589 17.7837 17.7837 20.3443 20.3443 20.7275 20.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.2041 ( 464 PWs) bands (ev): -3.8733 -3.8733 -0.9084 -0.9084 5.2576 5.2576 8.1366 8.1366 8.2279 8.2279 9.9598 9.9598 10.1317 10.1317 16.6638 16.6638 18.3642 18.3642 18.3733 18.3733 18.6152 18.6152 21.1641 21.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.3572 ( 459 PWs) bands (ev): -3.7806 -3.7806 -0.8595 -0.8595 4.6619 4.6619 7.3330 7.3330 8.3055 8.3055 10.4727 10.4727 11.3167 11.3167 15.6592 15.6592 17.6081 17.6081 18.4223 18.4223 19.7878 19.7878 21.4114 21.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.5103 ( 459 PWs) bands (ev): -3.4859 -3.4859 -0.9400 -0.9400 4.1278 4.1278 6.3292 6.3292 7.8600 7.8600 10.7177 10.7177 13.5350 13.5350 14.3639 14.3639 18.5917 18.5917 19.0643 19.0643 20.6593 20.6593 21.6989 21.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.6634 ( 460 PWs) bands (ev): -2.9690 -2.9690 -1.4701 -1.4701 4.6067 4.6067 5.6932 5.6932 7.3729 7.3729 8.7129 8.7129 16.0921 16.0921 16.3027 16.3027 18.8420 18.8420 19.3265 19.3265 21.0384 21.0384 21.7011 21.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887-0.4082 ( 460 PWs) bands (ev): -2.2531 -2.2531 -2.2531 -2.2531 5.4786 5.4786 5.4786 5.4786 7.2091 7.2091 7.2091 7.2091 18.1588 18.1588 18.1588 18.1588 19.2528 19.2528 19.2528 19.2528 19.7967 19.7967 19.7967 19.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0000-0.1531 ( 470 PWs) bands (ev): -5.1243 -5.1243 1.3748 1.3748 6.3249 6.3249 7.3011 7.3011 8.9935 8.9935 10.0476 10.0476 12.9069 12.9069 13.4303 13.4303 15.1371 15.1371 15.3158 15.3158 18.2467 18.2467 20.0415 20.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-0.1531 ( 470 PWs) bands (ev): -5.1243 -5.1243 1.3748 1.3748 6.3249 6.3249 7.3011 7.3011 8.9935 8.9935 10.0476 10.0476 12.9069 12.9069 13.4303 13.4303 15.1371 15.1371 15.3158 15.3158 18.2467 18.2467 20.0415 20.0416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-0.0000 ( 469 PWs) bands (ev): -5.2986 -5.2986 1.6876 1.6876 6.4334 6.4334 7.8560 7.8560 9.5360 9.5360 10.0513 10.0513 12.8121 12.8121 12.9200 12.9200 13.8778 13.8778 15.4398 15.4398 17.6409 17.6409 19.8230 19.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.2500-0.0000 0.3062 ( 464 PWs) bands (ev): -4.6215 -4.6215 0.5687 0.5687 5.2043 5.2043 6.8828 6.8828 9.3800 9.3800 9.4314 9.4314 12.8999 12.8999 14.4863 14.4863 15.0034 15.0034 17.9737 17.9737 19.7185 19.7185 20.7546 20.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2165 0.3062 ( 464 PWs) bands (ev): -4.6215 -4.6215 0.5687 0.5687 5.2043 5.2043 6.8828 6.8828 9.3800 9.3800 9.4314 9.4314 12.8999 12.8999 14.4863 14.4863 15.0034 15.0034 17.9737 17.9737 19.7185 19.7185 20.7546 20.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.0000-0.7655 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2165-0.7655 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2165-0.6124 ( 470 PWs) bands (ev): -3.4092 -3.4092 -1.0990 -1.0990 3.9741 3.9741 6.2887 6.2887 8.7526 8.7526 10.8909 10.8909 12.7629 12.7629 14.5173 14.5173 17.2779 17.2779 19.0744 19.0744 20.7330 20.7330 20.8915 20.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.0722-0.2041 ( 458 PWs) bands (ev): -4.4400 -4.4400 0.1438 0.1438 5.1917 5.1917 7.1268 7.1268 9.0228 9.0228 9.8144 9.8144 12.1064 12.1064 14.2290 14.2290 17.0278 17.0278 17.2894 17.2894 18.9905 18.9905 22.0151 22.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2887-0.2041 ( 458 PWs) bands (ev): -4.4400 -4.4400 0.1438 0.1438 5.1917 5.1917 7.1268 7.1268 9.0228 9.0228 9.8144 9.8144 12.1064 12.1064 14.2290 14.2290 17.0278 17.0278 17.2894 17.2894 18.9905 18.9905 22.0151 22.0151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0722-0.0510 ( 463 PWs) bands (ev): -4.6946 -4.6946 0.5723 0.5723 5.2039 5.2039 7.7671 7.7671 8.8199 8.8199 10.2445 10.2445 12.0442 12.0442 14.3337 14.3337 14.7352 14.7352 17.5025 17.5025 19.1413 19.1413 20.6915 20.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2887-0.0510 ( 463 PWs) bands (ev): -4.6946 -4.6946 0.5723 0.5723 5.2039 5.2039 7.7671 7.7671 8.8199 8.8199 10.2445 10.2445 12.0442 12.0442 14.3337 14.3337 14.7352 14.7352 17.5025 17.5025 19.1413 19.1413 20.6915 20.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.0722 0.1021 ( 464 PWs) bands (ev): -4.6215 -4.6215 0.5687 0.5687 5.2043 5.2043 6.8828 6.8828 9.3800 9.3800 9.4314 9.4314 12.8999 12.8999 14.4863 14.4863 15.0034 15.0034 17.9737 17.9737 19.7185 19.7185 20.7546 20.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2887 0.1021 ( 464 PWs) bands (ev): -4.6215 -4.6215 0.5687 0.5687 5.2043 5.2043 6.8828 6.8828 9.3800 9.3800 9.4314 9.4314 12.8999 12.8999 14.4863 14.4863 15.0034 15.0034 17.9737 17.9737 19.7185 19.7185 20.7546 20.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.0722 0.2552 ( 456 PWs) bands (ev): -4.2238 -4.2238 0.0320 0.0320 5.2433 5.2433 6.2425 6.2425 8.0975 8.0975 9.1933 9.1933 14.4415 14.4415 14.6005 14.6005 17.5250 17.5250 17.6013 17.6013 20.6842 20.6842 22.3080 22.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2887 0.2552 ( 456 PWs) bands (ev): -4.2238 -4.2238 0.0320 0.0320 5.2433 5.2433 6.2425 6.2425 8.0975 8.0975 9.1933 9.1933 14.4415 14.4415 14.6005 14.6005 17.5250 17.5250 17.6013 17.6013 20.6842 20.6842 22.3080 22.3080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.0722-0.8165 ( 463 PWs) bands (ev): -3.5565 -3.5565 -0.7892 -0.7892 4.5749 4.5749 5.4887 5.4887 8.9076 8.9076 8.9403 8.9403 13.9025 13.9025 16.2145 16.2145 17.0859 17.0859 20.4621 20.4621 20.7655 20.7655 22.4490 22.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2887-0.8165 ( 463 PWs) bands (ev): -3.5565 -3.5565 -0.7892 -0.7892 4.5749 4.5749 5.4887 5.4887 8.9076 8.9076 8.9403 8.9403 13.9025 13.9025 16.2145 16.2145 17.0859 17.0859 20.4621 20.4621 20.7655 20.7655 22.4490 22.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0722-0.6634 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1099 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2887-0.6634 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1099 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.0722-0.5103 ( 462 PWs) bands (ev): -3.1685 -3.1685 -1.2157 -1.2157 3.6601 3.6601 5.6320 5.6320 9.0187 9.0187 11.5044 11.5044 13.0520 13.0520 14.0410 14.0410 17.1150 17.1150 18.9957 18.9957 21.8915 21.8915 23.1873 23.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2887-0.5103 ( 462 PWs) bands (ev): -3.1685 -3.1685 -1.2157 -1.2157 3.6601 3.6601 5.6320 5.6320 9.0187 9.0187 11.5044 11.5044 13.0520 13.0520 14.0410 14.0410 17.1150 17.1150 18.9957 18.9957 21.8915 21.8915 23.1873 23.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.0722-0.3572 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2887-0.3572 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.1531 ( 459 PWs) bands (ev): -3.7806 -3.7806 -0.8595 -0.8595 4.6619 4.6619 7.3330 7.3330 8.3055 8.3055 10.4727 10.4727 11.3167 11.3167 15.6592 15.6592 17.6081 17.6081 18.4223 18.4223 19.7878 19.7878 21.4113 21.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6250 0.2165 0.1531 ( 459 PWs) bands (ev): -3.7806 -3.7806 -0.8595 -0.8595 4.6619 4.6619 7.3330 7.3330 8.3055 8.3055 10.4727 10.4727 11.3167 11.3167 15.6592 15.6592 17.6081 17.6081 18.4223 18.4223 19.7878 19.7878 21.4113 21.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4330 0.3062 ( 455 PWs) bands (ev): -3.9579 -3.9579 -0.6053 -0.6053 4.6480 4.6480 7.8712 7.8712 7.9447 7.9447 10.7058 10.7058 11.2001 11.2001 15.8611 15.8611 16.5589 16.5589 17.7837 17.7837 20.3443 20.3443 20.7275 20.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6250 0.2165 0.3062 ( 455 PWs) bands (ev): -3.9579 -3.9579 -0.6053 -0.6053 4.6480 4.6480 7.8712 7.8712 7.9447 7.9447 10.7058 10.7058 11.2001 11.2001 15.8611 15.8611 16.5589 16.5589 17.7837 17.7837 20.3443 20.3443 20.7275 20.7275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4330 0.4593 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6250 0.2165 0.4593 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.6124 ( 463 PWs) bands (ev): -3.5565 -3.5565 -0.7892 -0.7892 4.5749 4.5749 5.4887 5.4887 8.9076 8.9076 8.9403 8.9403 13.9025 13.9025 16.2145 16.2145 17.0859 17.0859 20.4621 20.4621 20.7655 20.7655 22.4490 22.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6250 0.2165 0.6124 ( 463 PWs) bands (ev): -3.5565 -3.5565 -0.7892 -0.7892 4.5749 4.5749 5.4887 5.4887 8.9076 8.9076 8.9403 8.9403 13.9025 13.9025 16.2145 16.2145 17.0859 17.0859 20.4621 20.4621 20.7655 20.7655 22.4490 22.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4330-0.4593 ( 460 PWs) bands (ev): -2.9690 -2.9690 -1.4701 -1.4701 4.6067 4.6067 5.6932 5.6932 7.3729 7.3729 8.7129 8.7129 16.0921 16.0921 16.3027 16.3027 18.8420 18.8420 19.3265 19.3265 21.0384 21.0384 21.7011 21.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6250 0.2165-0.4593 ( 460 PWs) bands (ev): -2.9690 -2.9690 -1.4701 -1.4701 4.6067 4.6067 5.6932 5.6932 7.3729 7.3729 8.7129 8.7129 16.0921 16.0921 16.3027 16.3027 18.8420 18.8420 19.3265 19.3265 21.0384 21.0384 21.7011 21.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4330-0.3062 ( 456 PWs) bands (ev): -2.2277 -2.2277 -2.2111 -2.2111 4.6274 4.6274 4.6812 4.6812 8.7111 8.7111 8.7193 8.7193 15.4860 15.4860 15.5794 15.5794 19.5537 19.5537 19.6445 19.6445 21.2822 21.2822 21.3050 21.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.6250 0.2165-0.3062 ( 456 PWs) bands (ev): -2.2277 -2.2277 -2.2111 -2.2111 4.6274 4.6274 4.6812 4.6812 8.7111 8.7111 8.7193 8.7193 15.4860 15.4860 15.5794 15.5794 19.5537 19.5537 19.6445 19.6445 21.2822 21.2822 21.3050 21.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.4330-0.1531 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1100 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6250 0.2165-0.1531 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1100 20.1100 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 470 PWs) bands (ev): -3.4092 -3.4092 -1.0990 -1.0990 3.9741 3.9741 6.2887 6.2887 8.7526 8.7526 10.8909 10.8909 12.7629 12.7629 14.5173 14.5173 17.2779 17.2779 19.0744 19.0744 20.7330 20.7330 20.8915 20.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6250 0.2165 0.0000 ( 470 PWs) bands (ev): -3.4092 -3.4092 -1.0990 -1.0990 3.9741 3.9741 6.2887 6.2887 8.7526 8.7526 10.8909 10.8909 12.7629 12.7629 14.5173 14.5173 17.2779 17.2779 19.0744 19.0744 20.7330 20.7330 20.8915 20.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.1021 ( 459 PWs) bands (ev): -3.4859 -3.4859 -0.9400 -0.9400 4.1278 4.1278 6.3292 6.3292 7.8600 7.8600 10.7177 10.7177 13.5350 13.5350 14.3639 14.3639 18.5917 18.5917 19.0643 19.0643 20.6593 20.6594 21.6989 21.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.7500 0.1443 0.1021 ( 459 PWs) bands (ev): -3.4859 -3.4859 -0.9400 -0.9400 4.1278 4.1278 6.3292 6.3292 7.8600 7.8600 10.7177 10.7177 13.5350 13.5350 14.3639 14.3639 18.5917 18.5917 19.0643 19.0643 20.6593 20.6594 21.6989 21.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.2552 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.7500 0.1443 0.2552 ( 461 PWs) bands (ev): -3.8929 -3.8929 -0.4743 -0.4743 4.2766 4.2766 6.4683 6.4683 8.9114 8.9114 10.4567 10.4567 12.7039 12.7039 14.4085 14.4085 16.6800 16.6800 19.2382 19.2382 20.4453 20.4453 21.3835 21.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.7500 0.1443 0.4082 ( 463 PWs) bands (ev): -4.0358 -4.0358 -0.2692 -0.2692 4.0536 4.0536 7.7039 7.7039 7.7708 7.7708 11.4829 11.4829 12.9309 12.9309 13.8168 13.8168 15.2109 15.2109 19.4138 19.4138 20.0215 20.0215 21.9773 21.9777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774-0.3572 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1099 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.7500 0.1443-0.3572 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1100 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.7500 0.1443-0.2041 ( 464 PWs) bands (ev): -2.1990 -2.1990 -2.1749 -2.1749 4.1462 4.1462 4.2093 4.2093 10.4098 10.4098 10.4632 10.4632 13.2691 13.2691 13.4198 13.4198 19.6894 19.6894 19.8048 19.8048 21.7526 21.7526 21.8517 21.8517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052 0.0510 ( 456 PWs) bands (ev): -3.3507 -3.3507 -1.0985 -1.0985 3.6890 3.6890 6.8302 6.8302 7.7287 7.7287 12.2899 12.2899 12.6285 12.6285 14.2667 14.2667 16.7149 16.7149 18.4927 18.4927 20.4545 20.4545 23.7799 23.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6250 0.0722 0.0510 ( 456 PWs) bands (ev): -3.3507 -3.3507 -1.0985 -1.0985 3.6890 3.6890 6.8302 6.8302 7.7287 7.7287 12.2899 12.2899 12.6285 12.6285 14.2667 14.2667 16.7149 16.7149 18.4927 18.4927 20.4545 20.4545 23.7799 23.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052 0.2041 ( 470 PWs) bands (ev): -3.4092 -3.4092 -1.0990 -1.0990 3.9741 3.9741 6.2887 6.2887 8.7526 8.7526 10.8909 10.8909 12.7629 12.7629 14.5173 14.5173 17.2779 17.2779 19.0744 19.0744 20.7330 20.7330 20.8915 20.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052 0.5103 ( 462 PWs) bands (ev): -3.1685 -3.1685 -1.2157 -1.2157 3.6601 3.6601 5.6320 5.6320 9.0187 9.0187 11.5044 11.5044 13.0520 13.0520 14.0410 14.0410 17.1150 17.1150 18.9957 18.9957 21.8915 21.8915 23.1873 23.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6250 0.0722 0.5103 ( 462 PWs) bands (ev): -3.1685 -3.1685 -1.2157 -1.2157 3.6601 3.6601 5.6320 5.6320 9.0187 9.0187 11.5044 11.5044 13.0520 13.0520 14.0410 14.0410 17.1150 17.1150 18.9957 18.9957 21.8915 21.8915 23.1873 23.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.5613 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1099 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.6250 0.0722-0.5613 ( 459 PWs) bands (ev): -2.8815 -2.8815 -1.5200 -1.5200 3.8391 3.8391 5.2194 5.2194 8.8987 8.8987 10.7908 10.7908 13.4418 13.4418 14.6137 14.6137 17.9158 17.9158 20.1099 20.1099 21.2361 21.2361 22.4545 22.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052-0.4082 ( 458 PWs) bands (ev): -2.6871 -2.6871 -1.7367 -1.7367 3.6616 3.6616 6.0575 6.0575 7.4505 7.4505 10.9264 10.9264 14.6043 14.6043 14.9706 14.9706 17.5374 17.5374 18.6338 18.6338 22.9708 22.9708 23.0037 23.0037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3402 ev ! total energy = -45.01227343 Ry Harris-Foulkes estimate = -45.01227343 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 19.37477998 Ry hartree contribution = 2.49550752 Ry xc contribution = -28.97487497 Ry ewald contribution = -37.90763979 Ry smearing contrib. (-TS) = -0.00004618 Ry convergence has been achieved in 6 iterations Writing output data file Ge.save init_run : 0.84s CPU 0.94s WALL ( 1 calls) electrons : 17.92s CPU 18.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.88s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 16.12s CPU 16.91s WALL ( 7 calls) sum_band : 1.78s CPU 1.85s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.00s WALL ( 7 calls) newd : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.01s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 2250 calls) cegterg : 15.90s CPU 16.47s WALL ( 1050 calls) Called by sum_band: sum_band:bec : 0.29s CPU 0.27s WALL ( 1050 calls) addusdens : 0.00s CPU 0.00s WALL ( 7 calls) Called by *egterg: h_psi : 8.11s CPU 8.52s WALL ( 3752 calls) s_psi : 0.18s CPU 0.20s WALL ( 3752 calls) g_psi : 0.01s CPU 0.01s WALL ( 2552 calls) cdiaghg : 7.13s CPU 7.26s WALL ( 3452 calls) cegterg:over : 0.44s CPU 0.43s WALL ( 2552 calls) cegterg:upda : 0.29s CPU 0.28s WALL ( 2552 calls) cegterg:last : 0.15s CPU 0.14s WALL ( 1050 calls) cdiaghg:chol : 0.42s CPU 0.39s WALL ( 3452 calls) cdiaghg:inve : 0.06s CPU 0.08s WALL ( 3452 calls) cdiaghg:para : 0.50s CPU 0.52s WALL ( 6904 calls) Called by h_psi: h_psi:vloc : 7.49s CPU 7.81s WALL ( 3752 calls) h_psi:vnl : 0.62s CPU 0.70s WALL ( 3752 calls) add_vuspsi : 0.27s CPU 0.28s WALL ( 3752 calls) General routines calbec : 0.44s CPU 0.54s WALL ( 4802 calls) fft : 0.01s CPU 0.01s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 8.43s CPU 8.77s WALL ( 329692 calls) interpolate : 0.00s CPU 0.00s WALL ( 56 calls) Parallel routines fft_scatter : 5.34s CPU 5.50s WALL ( 329959 calls) PWSCF : 20.85s CPU 24.88s WALL This run was terminated on: 18:52:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=