Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:28 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) = 7.5596 a.u. unit-cell volume = 305.4750 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 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)= 7.559566 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, 16) NL pseudopotentials 0.01 Mb ( 14, 28) 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 0.03 Mb ( 28, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 0.08 Mb ( 625, 8) Initial potential from superposition of free atoms starting charge 7.99860, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 5.7 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 1.6 total cpu time spent up to now is 4.4 secs total energy = -23.57383222 Ry Harris-Foulkes estimate = -23.57835170 Ry estimated scf accuracy < 0.02917063 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 5.6 secs total energy = -23.57440380 Ry Harris-Foulkes estimate = -23.57448576 Ry estimated scf accuracy < 0.00172853 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.8 total cpu time spent up to now is 7.0 secs total energy = -23.57444903 Ry Harris-Foulkes estimate = -23.57444595 Ry estimated scf accuracy < 0.00001199 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.7 total cpu time spent up to now is 8.9 secs total energy = -23.57445183 Ry Harris-Foulkes estimate = -23.57445167 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 459 PWs) bands (ev): -6.9308 -6.9308 5.6135 5.6135 5.9157 5.9157 5.9157 5.9157 5.9458 5.9458 8.2525 8.2525 8.4755 8.4755 8.4755 8.4755 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8265 0.8265 0.8265 0.8265 0.3422 0.3422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 471 PWs) bands (ev): -6.7421 -6.7421 3.4697 3.4697 5.3828 5.3828 5.5790 5.5790 6.9164 6.9164 8.7788 8.7788 8.9323 8.9323 9.3739 9.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 477 PWs) bands (ev): -6.1950 -6.1950 1.0973 1.0973 4.8423 4.8423 5.0345 5.0345 6.5339 6.5339 9.4101 9.4101 9.5588 9.5588 11.5615 11.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 465 PWs) bands (ev): -5.3950 -5.3950 -0.8530 -0.8530 4.4616 4.4616 4.6527 4.6527 6.1630 6.1630 9.5527 9.5527 9.6747 9.6747 13.2409 13.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 464 PWs) bands (ev): -4.8645 -4.8645 -1.7739 -1.7739 4.3297 4.3297 4.5206 4.5206 6.0283 6.0283 9.5160 9.5160 9.6264 9.6264 13.1256 13.1256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 471 PWs) bands (ev): -6.7421 -6.7421 3.4697 3.4697 5.3828 5.3828 5.5790 5.5790 6.9164 6.9164 8.7788 8.7788 8.9323 8.9323 9.3739 9.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 471 PWs) bands (ev): -6.6781 -6.6781 3.4420 3.4420 4.8862 4.8862 4.9923 4.9923 7.7453 7.7453 8.1482 8.1482 9.5927 9.5927 9.6427 9.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 470 PWs) bands (ev): -6.2456 -6.2456 1.6404 1.6404 4.2705 4.2705 4.4123 4.4123 7.7600 7.7600 8.5060 8.5060 10.4537 10.4537 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 458 PWs) bands (ev): -5.5055 -5.5055 -0.3151 -0.3151 3.6169 3.6169 4.0795 4.0795 7.4805 7.4805 9.1683 9.1683 10.6145 10.6145 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.7667 -4.7667 -1.6462 -1.6462 3.1638 3.1638 4.0759 4.0759 7.2519 7.2519 9.3883 9.3883 10.3214 10.3214 13.1432 13.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.5103 ( 455 PWs) bands (ev): -4.9694 -4.9694 -1.3189 -1.3189 3.0219 3.0219 4.3743 4.3743 7.2718 7.2718 9.6268 9.6268 10.0287 10.0287 13.3335 13.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.3572 ( 463 PWs) bands (ev): -5.7826 -5.7826 0.3050 0.3050 3.2617 3.2617 4.9001 4.9001 7.5049 7.5049 9.6221 9.6221 9.8384 9.8384 11.6297 11.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.2041 ( 469 PWs) bands (ev): -6.4318 -6.4318 2.1895 2.1895 4.0672 4.0672 5.4416 5.4416 7.5987 7.5987 8.9719 8.9720 9.1562 9.1562 10.6946 10.6946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1021 ( 477 PWs) bands (ev): -6.1950 -6.1950 1.0973 1.0973 4.8423 4.8423 5.0345 5.0345 6.5339 6.5339 9.4101 9.4101 9.5588 9.5588 11.5615 11.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0510 ( 470 PWs) bands (ev): -6.2456 -6.2456 1.6404 1.6404 4.2705 4.2705 4.4123 4.4123 7.7600 7.7600 8.5060 8.5060 10.4537 10.4537 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 456 PWs) bands (ev): -5.9279 -5.9279 1.1026 1.1026 3.7572 3.7572 3.8085 3.8085 6.8405 6.8405 8.6161 8.6161 11.7354 11.7354 11.7542 11.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 456 PWs) bands (ev): -5.2742 -5.2742 -0.2590 -0.2590 2.9612 2.9612 3.4403 3.4403 7.0939 7.0939 8.5589 8.5589 11.6699 11.6699 12.3746 12.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.4512 -4.4512 -1.5667 -1.5667 2.0897 2.0897 3.4271 3.4271 7.2342 7.2342 10.1128 10.1128 11.3301 11.3301 12.1151 12.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.2912 -4.2912 -1.7775 -1.7775 1.6664 1.6664 3.7466 3.7466 7.4491 7.4491 10.9371 10.9371 11.5596 11.5596 12.7279 12.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.0615 -5.0615 -0.7119 -0.7119 1.9490 1.9490 4.3211 4.3211 7.8115 7.8115 10.6768 10.6768 10.9920 10.9920 11.2446 11.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.2552 ( 463 PWs) bands (ev): -5.7826 -5.7826 0.3050 0.3050 3.2617 3.2617 4.9001 4.9001 7.5049 7.5049 9.6221 9.6221 9.8384 9.8384 11.6297 11.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 465 PWs) bands (ev): -5.3950 -5.3950 -0.8530 -0.8530 4.4616 4.4616 4.6527 4.6527 6.1630 6.1630 9.5527 9.5527 9.6747 9.6747 13.2409 13.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 458 PWs) bands (ev): -5.5055 -5.5055 -0.3151 -0.3151 3.6169 3.6169 4.0795 4.0795 7.4805 7.4805 9.1683 9.1683 10.6145 10.6145 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.2742 -5.2742 -0.2590 -0.2590 2.9612 2.9612 3.4403 3.4403 7.0939 7.0939 8.5589 8.5589 11.6699 11.6699 12.3746 12.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.7073 -4.7073 -1.0972 -1.0972 3.0098 3.0098 3.0318 3.0318 6.3841 6.3841 7.3872 7.3872 13.9645 13.9645 14.0209 14.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.7655 ( 460 PWs) bands (ev): -3.8829 -3.8829 -2.1428 -2.1428 2.2582 2.2582 2.9362 2.9362 6.7025 6.7025 7.7739 7.7739 13.8355 13.8355 14.2610 14.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.6124 ( 458 PWs) bands (ev): -3.5403 -3.5403 -2.4783 -2.4783 1.4807 1.4807 3.1968 3.1968 6.9681 6.9681 9.9595 9.9595 13.1445 13.1445 13.3252 13.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.2912 -4.2912 -1.7775 -1.7775 1.6664 1.6664 3.7466 3.7466 7.4491 7.4491 10.9371 10.9371 11.5596 11.5596 12.7279 12.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9694 -4.9694 -1.3189 -1.3189 3.0219 3.0219 4.3743 4.3743 7.2718 7.2718 9.6268 9.6268 10.0287 10.0287 13.3335 13.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 464 PWs) bands (ev): -4.8645 -4.8645 -1.7739 -1.7739 4.3297 4.3297 4.5206 4.5206 6.0283 6.0283 9.5160 9.5160 9.6264 9.6264 13.1256 13.1256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 459 PWs) bands (ev): -4.7667 -4.7667 -1.6462 -1.6462 3.1638 3.1638 4.0759 4.0759 7.2519 7.2519 9.3883 9.3883 10.3214 10.3214 13.1432 13.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5103 ( 459 PWs) bands (ev): -4.4512 -4.4512 -1.5667 -1.5667 2.0897 2.0897 3.4271 3.4271 7.2342 7.2342 10.1128 10.1128 11.3301 11.3301 12.1151 12.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.8829 -3.8829 -2.1428 -2.1428 2.2582 2.2582 2.9362 2.9362 6.7025 6.7025 7.7739 7.7739 13.8355 13.8355 14.2610 14.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 460 PWs) bands (ev): -3.0690 -3.0690 -3.0690 -3.0690 2.7596 2.7596 2.7596 2.7596 6.5497 6.5497 6.5497 6.5497 15.4466 15.4466 15.4466 15.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.1531 ( 470 PWs) bands (ev): -6.2456 -6.2456 1.6404 1.6404 4.2705 4.2705 4.4123 4.4123 7.7600 7.7600 8.5060 8.5060 10.4537 10.4537 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 469 PWs) bands (ev): -6.4318 -6.4318 2.1895 2.1895 4.0672 4.0672 5.4416 5.4416 7.5987 7.5987 8.9720 8.9720 9.1562 9.1562 10.6946 10.6946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 464 PWs) bands (ev): -5.7047 -5.7047 0.4480 0.4480 2.9582 2.9582 4.2066 4.2066 8.2033 8.2033 8.6995 8.6995 10.5235 10.5235 11.4450 11.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.3519 -4.3519 -1.8266 -1.8266 2.0907 2.0907 3.5117 3.5117 8.2505 8.2505 9.2536 9.2536 11.6884 11.6884 12.8938 12.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5055 -5.5055 -0.3151 -0.3151 3.6169 3.6169 4.0795 4.0795 7.4805 7.4805 9.1683 9.1683 10.6145 10.6145 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.7826 -5.7826 0.3050 0.3050 3.2617 3.2617 4.9001 4.9001 7.5049 7.5049 9.6221 9.6221 9.8384 9.8384 11.6297 11.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 464 PWs) bands (ev): -5.7047 -5.7047 0.4480 0.4480 2.9582 2.9582 4.2066 4.2066 8.2033 8.2033 8.6995 8.6995 10.5235 10.5235 11.4450 11.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 456 PWs) bands (ev): -5.2742 -5.2742 -0.2590 -0.2590 2.9612 2.9612 3.4403 3.4403 7.0939 7.0939 8.5589 8.5589 11.6699 11.6699 12.3746 12.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.5386 -4.5386 -1.3069 -1.3069 2.3144 2.3144 2.9304 2.9304 7.7150 7.7150 8.3903 8.3903 11.4927 11.4927 13.8691 13.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608-0.6634 ( 459 PWs) bands (ev): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.0924 -4.0924 -1.8530 -1.8530 1.5253 1.5253 3.0964 3.0964 8.5176 8.5176 10.4033 10.4033 10.8769 10.8769 12.7072 12.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.7667 -4.7667 -1.6462 -1.6462 3.1638 3.1638 4.0759 4.0759 7.2519 7.2519 9.3883 9.3883 10.3214 10.3214 13.1432 13.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 455 PWs) bands (ev): -4.9694 -4.9694 -1.3189 -1.3189 3.0219 3.0219 4.3743 4.3743 7.2718 7.2718 9.6268 9.6268 10.0287 10.0287 13.3335 13.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 461 PWs) bands (ev): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.5386 -4.5386 -1.3069 -1.3069 2.3144 2.3144 2.9304 2.9304 7.7150 7.7150 8.3903 8.3903 11.4927 11.4927 13.8691 13.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 460 PWs) bands (ev): -3.8829 -3.8829 -2.1428 -2.1428 2.2582 2.2582 2.9362 2.9362 6.7025 6.7025 7.7739 7.7739 13.8355 13.8355 14.2610 14.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 456 PWs) bands (ev): -3.0305 -3.0305 -3.0132 -3.0132 2.2509 2.2509 2.3128 2.3128 7.7409 7.7409 7.7933 7.7933 13.5029 13.5029 13.5842 13.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.3519 -4.3519 -1.8266 -1.8266 2.0907 2.0907 3.5117 3.5117 8.2505 8.2505 9.2536 9.2536 11.6884 11.6884 12.8938 12.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.4512 -4.4512 -1.5667 -1.5667 2.0897 2.0897 3.4271 3.4271 7.2342 7.2342 10.1128 10.1128 11.3301 11.3301 12.1151 12.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.0615 -5.0615 -0.7119 -0.7119 1.9490 1.9490 4.3211 4.3211 7.8115 7.8115 10.6768 10.6768 10.9920 10.9920 11.2446 11.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 459 PWs) bands (ev): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -2.9851 -2.9851 -2.9595 -2.9595 1.8728 1.8728 1.9497 1.9497 10.1431 10.1431 10.2858 10.2858 10.5756 10.5756 10.5903 10.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.2912 -4.2912 -1.7775 -1.7775 1.6664 1.6664 3.7466 3.7466 7.4491 7.4491 10.9371 10.9371 11.5596 11.5596 12.7279 12.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.3519 -4.3519 -1.8266 -1.8266 2.0907 2.0907 3.5117 3.5117 8.2505 8.2505 9.2536 9.2536 11.6884 11.6884 12.8938 12.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.0924 -4.0924 -1.8530 -1.8530 1.5253 1.5253 3.0964 3.0964 8.5176 8.5176 10.4033 10.4033 10.8769 10.8769 12.7072 12.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.5403 -3.5403 -2.4783 -2.4783 1.4807 1.4807 3.1968 3.1968 6.9681 6.9681 9.9595 9.9595 13.1445 13.1445 13.3252 13.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.7421 -6.7421 3.4697 3.4697 5.3828 5.3828 5.5790 5.5790 6.9164 6.9164 8.7788 8.7788 8.9323 8.9323 9.3739 9.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 471 PWs) bands (ev): -6.6781 -6.6781 3.4420 3.4420 4.8862 4.8862 4.9923 4.9923 7.7453 7.7453 8.1482 8.1482 9.5927 9.5927 9.6427 9.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 470 PWs) bands (ev): -6.2456 -6.2456 1.6404 1.6404 4.2705 4.2705 4.4123 4.4123 7.7600 7.7600 8.5060 8.5060 10.4537 10.4537 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 458 PWs) bands (ev): -5.5055 -5.5055 -0.3151 -0.3151 3.6169 3.6169 4.0795 4.0795 7.4805 7.4805 9.1683 9.1683 10.6145 10.6145 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.7667 -4.7667 -1.6462 -1.6462 3.1638 3.1638 4.0759 4.0759 7.2519 7.2519 9.3883 9.3883 10.3214 10.3214 13.1432 13.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.0722-0.5103 ( 455 PWs) bands (ev): -4.9694 -4.9694 -1.3189 -1.3189 3.0219 3.0219 4.3743 4.3743 7.2718 7.2718 9.6268 9.6268 10.0287 10.0287 13.3335 13.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.0722-0.3572 ( 463 PWs) bands (ev): -5.7826 -5.7826 0.3050 0.3050 3.2617 3.2617 4.9001 4.9001 7.5049 7.5049 9.6221 9.6221 9.8384 9.8384 11.6297 11.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.0722-0.2041 ( 469 PWs) bands (ev): -6.4318 -6.4318 2.1895 2.1895 4.0672 4.0672 5.4416 5.4416 7.5987 7.5987 8.9719 8.9720 9.1562 9.1562 10.6946 10.6946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.1021 ( 477 PWs) bands (ev): -6.1950 -6.1950 1.0973 1.0973 4.8423 4.8423 5.0345 5.0345 6.5339 6.5339 9.4101 9.4101 9.5588 9.5588 11.5615 11.5615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0510 ( 470 PWs) bands (ev): -6.2456 -6.2456 1.6404 1.6404 4.2705 4.2705 4.4123 4.4123 7.7600 7.7600 8.5060 8.5060 10.4537 10.4537 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 456 PWs) bands (ev): -5.9279 -5.9279 1.1026 1.1026 3.7572 3.7572 3.8085 3.8085 6.8405 6.8405 8.6161 8.6161 11.7354 11.7354 11.7542 11.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3572 ( 456 PWs) bands (ev): -5.2742 -5.2742 -0.2590 -0.2590 2.9612 2.9612 3.4403 3.4403 7.0939 7.0939 8.5589 8.5589 11.6699 11.6699 12.3746 12.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.4512 -4.4512 -1.5667 -1.5667 2.0897 2.0897 3.4271 3.4271 7.2342 7.2342 10.1128 10.1128 11.3301 11.3301 12.1151 12.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.2912 -4.2912 -1.7775 -1.7775 1.6664 1.6664 3.7466 3.7466 7.4491 7.4491 10.9371 10.9371 11.5596 11.5596 12.7279 12.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.0615 -5.0615 -0.7119 -0.7119 1.9490 1.9490 4.3211 4.3211 7.8115 7.8115 10.6768 10.6768 10.9920 10.9920 11.2446 11.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.2552 ( 463 PWs) bands (ev): -5.7826 -5.7826 0.3050 0.3050 3.2617 3.2617 4.9001 4.9001 7.5049 7.5049 9.6221 9.6221 9.8384 9.8384 11.6297 11.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 465 PWs) bands (ev): -5.3950 -5.3950 -0.8530 -0.8530 4.4616 4.4616 4.6527 4.6527 6.1630 6.1630 9.5527 9.5527 9.6747 9.6747 13.2409 13.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 458 PWs) bands (ev): -5.5055 -5.5055 -0.3151 -0.3151 3.6169 3.6169 4.0795 4.0795 7.4805 7.4805 9.1683 9.1683 10.6145 10.6145 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.2742 -5.2742 -0.2590 -0.2590 2.9612 2.9612 3.4403 3.4403 7.0939 7.0939 8.5589 8.5589 11.6699 11.6699 12.3746 12.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.7073 -4.7073 -1.0972 -1.0972 3.0098 3.0098 3.0318 3.0318 6.3841 6.3841 7.3872 7.3872 13.9645 13.9645 14.0209 14.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2165-0.7655 ( 460 PWs) bands (ev): -3.8829 -3.8829 -2.1428 -2.1428 2.2582 2.2582 2.9362 2.9362 6.7025 6.7025 7.7739 7.7739 13.8355 13.8355 14.2610 14.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2165-0.6124 ( 458 PWs) bands (ev): -3.5403 -3.5403 -2.4783 -2.4783 1.4807 1.4807 3.1968 3.1968 6.9681 6.9681 9.9595 9.9595 13.1445 13.1445 13.3252 13.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.2912 -4.2912 -1.7775 -1.7775 1.6664 1.6664 3.7466 3.7466 7.4491 7.4491 10.9371 10.9371 11.5596 11.5596 12.7279 12.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9694 -4.9694 -1.3189 -1.3189 3.0219 3.0219 4.3743 4.3743 7.2718 7.2718 9.6268 9.6268 10.0287 10.0287 13.3335 13.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 464 PWs) bands (ev): -4.8645 -4.8645 -1.7739 -1.7739 4.3297 4.3297 4.5206 4.5206 6.0283 6.0283 9.5160 9.5160 9.6264 9.6264 13.1256 13.1256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.3572 ( 459 PWs) bands (ev): -4.7667 -4.7667 -1.6462 -1.6462 3.1638 3.1638 4.0759 4.0759 7.2519 7.2519 9.3883 9.3883 10.3214 10.3214 13.1432 13.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5103 ( 459 PWs) bands (ev): -4.4512 -4.4512 -1.5667 -1.5667 2.0897 2.0897 3.4271 3.4271 7.2342 7.2342 10.1128 10.1128 11.3301 11.3301 12.1151 12.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.8829 -3.8829 -2.1428 -2.1428 2.2582 2.2582 2.9362 2.9362 6.7025 6.7025 7.7739 7.7739 13.8355 13.8355 14.2610 14.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.4082 ( 460 PWs) bands (ev): -3.0690 -3.0690 -3.0690 -3.0690 2.7596 2.7596 2.7596 2.7596 6.5497 6.5497 6.5497 6.5497 15.4466 15.4466 15.4466 15.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.1531 ( 470 PWs) bands (ev): -6.2456 -6.2456 1.6404 1.6404 4.2705 4.2705 4.4123 4.4123 7.7600 7.7600 8.5060 8.5060 10.4537 10.4537 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-0.1531 ( 470 PWs) bands (ev): -6.2456 -6.2456 1.6404 1.6404 4.2705 4.2705 4.4123 4.4123 7.7600 7.7600 8.5060 8.5060 10.4537 10.4537 10.7523 10.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165-0.0000 ( 469 PWs) bands (ev): -6.4318 -6.4318 2.1895 2.1895 4.0672 4.0672 5.4416 5.4416 7.5987 7.5987 8.9720 8.9720 9.1562 9.1562 10.6946 10.6946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.3062 ( 464 PWs) bands (ev): -5.7047 -5.7047 0.4480 0.4480 2.9582 2.9582 4.2066 4.2066 8.2033 8.2033 8.6995 8.6995 10.5235 10.5235 11.4450 11.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 464 PWs) bands (ev): -5.7047 -5.7047 0.4480 0.4480 2.9582 2.9582 4.2066 4.2066 8.2033 8.2033 8.6995 8.6995 10.5235 10.5235 11.4450 11.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7655 ( 461 PWs) bands (ev): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.3519 -4.3519 -1.8266 -1.8266 2.0907 2.0907 3.5117 3.5117 8.2505 8.2505 9.2536 9.2536 11.6884 11.6884 12.8938 12.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5055 -5.5055 -0.3151 -0.3151 3.6169 3.6169 4.0795 4.0795 7.4805 7.4805 9.1683 9.1683 10.6145 10.6145 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5055 -5.5055 -0.3151 -0.3151 3.6169 3.6169 4.0795 4.0795 7.4805 7.4805 9.1683 9.1683 10.6145 10.6145 11.5199 11.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.7826 -5.7826 0.3050 0.3050 3.2617 3.2617 4.9001 4.9001 7.5049 7.5049 9.6221 9.6221 9.8384 9.8384 11.6297 11.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2887-0.0510 ( 463 PWs) bands (ev): -5.7826 -5.7826 0.3050 0.3050 3.2617 3.2617 4.9001 4.9001 7.5049 7.5049 9.6221 9.6221 9.8384 9.8384 11.6297 11.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 464 PWs) bands (ev): -5.7047 -5.7047 0.4480 0.4480 2.9582 2.9582 4.2066 4.2066 8.2033 8.2033 8.6995 8.6995 10.5235 10.5235 11.4450 11.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 464 PWs) bands (ev): -5.7047 -5.7047 0.4480 0.4480 2.9582 2.9582 4.2066 4.2066 8.2033 8.2033 8.6995 8.6995 10.5235 10.5235 11.4450 11.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2552 ( 456 PWs) bands (ev): -5.2742 -5.2742 -0.2590 -0.2590 2.9612 2.9612 3.4403 3.4403 7.0939 7.0939 8.5589 8.5589 11.6699 11.6699 12.3746 12.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.2742 -5.2742 -0.2590 -0.2590 2.9612 2.9612 3.4403 3.4403 7.0939 7.0939 8.5589 8.5589 11.6699 11.6699 12.3746 12.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.5386 -4.5386 -1.3069 -1.3069 2.3144 2.3144 2.9304 2.9304 7.7150 7.7150 8.3903 8.3903 11.4927 11.4927 13.8691 13.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2887-0.8165 ( 463 PWs) bands (ev): -4.5386 -4.5386 -1.3069 -1.3069 2.3144 2.3144 2.9304 2.9304 7.7150 7.7150 8.3903 8.3903 11.4927 11.4927 13.8691 13.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.0722-0.6634 ( 459 PWs) bands (ev): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.0924 -4.0924 -1.8530 -1.8530 1.5253 1.5253 3.0964 3.0964 8.5176 8.5176 10.4033 10.4033 10.8769 10.8769 12.7072 12.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.0924 -4.0924 -1.8530 -1.8530 1.5253 1.5253 3.0964 3.0964 8.5176 8.5176 10.4033 10.4033 10.8769 10.8769 12.7072 12.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.7667 -4.7667 -1.6462 -1.6462 3.1638 3.1638 4.0759 4.0759 7.2519 7.2519 9.3883 9.3883 10.3214 10.3214 13.1432 13.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.7667 -4.7667 -1.6462 -1.6462 3.1638 3.1638 4.0759 4.0759 7.2519 7.2519 9.3883 9.3883 10.3214 10.3214 13.1432 13.1432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 455 PWs) bands (ev): -4.9694 -4.9694 -1.3189 -1.3189 3.0219 3.0219 4.3743 4.3743 7.2718 7.2718 9.6268 9.6268 10.0287 10.0287 13.3335 13.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 455 PWs) bands (ev): -4.9694 -4.9694 -1.3189 -1.3189 3.0219 3.0219 4.3743 4.3743 7.2718 7.2718 9.6268 9.6268 10.0287 10.0287 13.3335 13.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 461 PWs) bands (ev): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.5386 -4.5386 -1.3069 -1.3069 2.3144 2.3144 2.9304 2.9304 7.7150 7.7150 8.3903 8.3903 11.4927 11.4927 13.8691 13.8692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 463 PWs) bands (ev): -4.5386 -4.5386 -1.3069 -1.3069 2.3144 2.3144 2.9304 2.9304 7.7150 7.7150 8.3903 8.3903 11.4927 11.4927 13.8691 13.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.4593 ( 460 PWs) bands (ev): -3.8829 -3.8829 -2.1428 -2.1428 2.2582 2.2582 2.9362 2.9362 6.7025 6.7025 7.7739 7.7739 13.8355 13.8355 14.2610 14.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 460 PWs) bands (ev): -3.8829 -3.8829 -2.1428 -2.1428 2.2582 2.2582 2.9362 2.9362 6.7025 6.7025 7.7739 7.7739 13.8355 13.8355 14.2610 14.2610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.3062 ( 456 PWs) bands (ev): -3.0305 -3.0305 -3.0132 -3.0132 2.2509 2.2509 2.3128 2.3128 7.7409 7.7409 7.7933 7.7933 13.5029 13.5029 13.5842 13.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.3062 ( 456 PWs) bands (ev): -3.0305 -3.0305 -3.0132 -3.0132 2.2509 2.2509 2.3128 2.3128 7.7409 7.7409 7.7933 7.7933 13.5029 13.5029 13.5842 13.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.3519 -4.3519 -1.8266 -1.8266 2.0907 2.0907 3.5117 3.5117 8.2505 8.2505 9.2536 9.2536 11.6884 11.6884 12.8938 12.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.3519 -4.3519 -1.8266 -1.8266 2.0907 2.0907 3.5117 3.5117 8.2505 8.2505 9.2536 9.2536 11.6884 11.6884 12.8938 12.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.4512 -4.4512 -1.5667 -1.5667 2.0897 2.0897 3.4271 3.4271 7.2342 7.2342 10.1128 10.1128 11.3301 11.3301 12.1151 12.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.4512 -4.4512 -1.5667 -1.5667 2.0897 2.0897 3.4271 3.4271 7.2342 7.2342 10.1128 10.1128 11.3301 11.3301 12.1151 12.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.9041 -4.9041 -1.0051 -1.0051 2.2721 2.2721 3.7268 3.7268 8.3165 8.3165 9.2808 9.2808 10.7998 10.7998 12.0525 12.0525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.0615 -5.0615 -0.7119 -0.7119 1.9490 1.9490 4.3211 4.3211 7.8115 7.8115 10.6768 10.6768 10.9920 10.9920 11.2446 11.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3572 ( 459 PWs) bands (ev): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -2.9851 -2.9851 -2.9595 -2.9595 1.8728 1.8728 1.9497 1.9497 10.1431 10.1431 10.2858 10.2858 10.5756 10.5756 10.5903 10.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.2912 -4.2912 -1.7775 -1.7775 1.6664 1.6664 3.7466 3.7466 7.4491 7.4491 10.9371 10.9371 11.5596 11.5596 12.7279 12.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.2912 -4.2912 -1.7775 -1.7775 1.6664 1.6664 3.7466 3.7466 7.4491 7.4491 10.9371 10.9371 11.5596 11.5596 12.7279 12.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.3519 -4.3519 -1.8266 -1.8266 2.0907 2.0907 3.5117 3.5117 8.2505 8.2505 9.2536 9.2536 11.6884 11.6884 12.8938 12.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.0924 -4.0924 -1.8530 -1.8530 1.5253 1.5253 3.0964 3.0964 8.5176 8.5176 10.4033 10.4033 10.8769 10.8769 12.7072 12.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -4.0924 -4.0924 -1.8530 -1.8530 1.5253 1.5253 3.0964 3.0964 8.5176 8.5176 10.4033 10.4033 10.8769 10.8769 12.7072 12.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7366 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.7675 -3.7675 -2.2137 -2.2137 1.6765 1.6765 2.7367 2.7367 8.1338 8.1338 10.1051 10.1051 10.9861 10.9861 13.0228 13.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -3.5403 -3.5403 -2.4783 -2.4783 1.4807 1.4807 3.1968 3.1968 6.9680 6.9681 9.9595 9.9595 13.1445 13.1445 13.3252 13.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 5.9369 ev ! total energy = -23.57445187 Ry Harris-Foulkes estimate = -23.57445186 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.67243803 Ry hartree contribution = 1.15442885 Ry xc contribution = -13.27746100 Ry ewald contribution = -16.12385148 Ry smearing contrib. (-TS) = -0.00000626 Ry convergence has been achieved in 5 iterations Writing output data file Ge.save init_run : 0.67s CPU 0.74s WALL ( 1 calls) electrons : 8.84s CPU 9.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.43s CPU 0.47s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 7.86s CPU 8.33s WALL ( 6 calls) sum_band : 0.96s CPU 0.99s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.01s CPU 0.01s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 1950 calls) cegterg : 7.73s CPU 8.01s WALL ( 900 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.12s WALL ( 900 calls) addusdens : 0.00s CPU 0.00s WALL ( 6 calls) Called by *egterg: h_psi : 4.05s CPU 4.30s WALL ( 2883 calls) s_psi : 0.08s CPU 0.06s WALL ( 2883 calls) g_psi : 0.00s CPU 0.00s WALL ( 1833 calls) cdiaghg : 3.31s CPU 3.37s WALL ( 2583 calls) cegterg:over : 0.16s CPU 0.19s WALL ( 1833 calls) cegterg:upda : 0.13s CPU 0.13s WALL ( 1833 calls) cegterg:last : 0.08s CPU 0.08s WALL ( 900 calls) cdiaghg:chol : 0.23s CPU 0.22s WALL ( 2583 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 2583 calls) cdiaghg:para : 0.23s CPU 0.26s WALL ( 5166 calls) Called by h_psi: h_psi:vloc : 3.78s CPU 4.06s WALL ( 2883 calls) h_psi:vnl : 0.26s CPU 0.24s WALL ( 2883 calls) add_vuspsi : 0.10s CPU 0.08s WALL ( 2883 calls) General routines calbec : 0.20s CPU 0.20s WALL ( 3783 calls) fft : 0.00s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 4.34s CPU 4.62s WALL ( 172884 calls) interpolate : 0.00s CPU 0.00s WALL ( 48 calls) Parallel routines fft_scatter : 2.81s CPU 2.91s WALL ( 173112 calls) PWSCF : 11.06s CPU 13.56s WALL This run was terminated on: 18:52:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=