Program PWSCF v.5.4.0 starts on 13Feb2017 at 13:46:56 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 50 18 5 2256 504 85 Max 51 19 6 2263 523 90 Sum 1827 675 213 81405 18495 3147 bravais-lattice index = 14 lattice parameter (alat) = 4.0969 a.u. unit-cell volume = 187.6651 (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 = 81.0000 Ry charge density cutoff = 871.0000 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)= 4.096926 celldm(2)= 1.575646 celldm(3)= 1.732011 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.575646 0.000000 ) a(3) = ( 0.000000 0.000000 1.732011 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.634660 -0.000000 ) b(3) = ( 0.000000 0.000000 0.577364 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Be 4.00 9.01220 Be( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8660055 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8660055 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 140 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014881 k( 2) = ( 0.0000000 0.0000000 0.0824805), wk = 0.0029762 k( 3) = ( 0.0000000 0.0000000 0.1649610), wk = 0.0029762 k( 4) = ( 0.0000000 0.0000000 0.2474415), wk = 0.0029762 k( 5) = ( 0.0000000 0.0793326 -0.0000000), wk = 0.0029762 k( 6) = ( 0.0000000 0.0793326 0.0824805), wk = 0.0059524 k( 7) = ( 0.0000000 0.0793326 0.1649610), wk = 0.0059524 k( 8) = ( 0.0000000 0.0793326 0.2474415), wk = 0.0059524 k( 9) = ( 0.0000000 0.1586651 -0.0000000), wk = 0.0029762 k( 10) = ( 0.0000000 0.1586651 0.0824805), wk = 0.0059524 k( 11) = ( 0.0000000 0.1586651 0.1649610), wk = 0.0059524 k( 12) = ( 0.0000000 0.1586651 0.2474415), wk = 0.0059524 k( 13) = ( 0.0000000 0.2379977 -0.0000000), wk = 0.0029762 k( 14) = ( 0.0000000 0.2379977 0.0824805), wk = 0.0059524 k( 15) = ( 0.0000000 0.2379977 0.1649610), wk = 0.0059524 k( 16) = ( 0.0000000 0.2379977 0.2474415), wk = 0.0059524 k( 17) = ( 0.0000000 -0.3173302 0.0000000), wk = 0.0014881 k( 18) = ( 0.0000000 -0.3173302 0.0824805), wk = 0.0029762 k( 19) = ( 0.0000000 -0.3173302 0.1649610), wk = 0.0029762 k( 20) = ( 0.0000000 -0.3173302 0.2474415), wk = 0.0029762 k( 21) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0029762 k( 22) = ( 0.0833333 -0.0000000 0.0824805), wk = 0.0059524 k( 23) = ( 0.0833333 -0.0000000 0.1649610), wk = 0.0059524 k( 24) = ( 0.0833333 -0.0000000 0.2474415), wk = 0.0059524 k( 25) = ( 0.0833333 0.0793326 -0.0000000), wk = 0.0059524 k( 26) = ( 0.0833333 0.0793326 0.0824805), wk = 0.0119048 k( 27) = ( 0.0833333 0.0793326 0.1649610), wk = 0.0119048 k( 28) = ( 0.0833333 0.0793326 0.2474415), wk = 0.0119048 k( 29) = ( 0.0833333 0.1586651 -0.0000000), wk = 0.0059524 k( 30) = ( 0.0833333 0.1586651 0.0824805), wk = 0.0119048 k( 31) = ( 0.0833333 0.1586651 0.1649610), wk = 0.0119048 k( 32) = ( 0.0833333 0.1586651 0.2474415), wk = 0.0119048 k( 33) = ( 0.0833333 0.2379977 -0.0000000), wk = 0.0059524 k( 34) = ( 0.0833333 0.2379977 0.0824805), wk = 0.0119048 k( 35) = ( 0.0833333 0.2379977 0.1649610), wk = 0.0119048 k( 36) = ( 0.0833333 0.2379977 0.2474415), wk = 0.0119048 k( 37) = ( 0.0833333 -0.3173302 0.0000000), wk = 0.0029762 k( 38) = ( 0.0833333 -0.3173302 0.0824805), wk = 0.0059524 k( 39) = ( 0.0833333 -0.3173302 0.1649610), wk = 0.0059524 k( 40) = ( 0.0833333 -0.3173302 0.2474415), wk = 0.0059524 k( 41) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0029762 k( 42) = ( 0.1666667 -0.0000000 0.0824805), wk = 0.0059524 k( 43) = ( 0.1666667 -0.0000000 0.1649610), wk = 0.0059524 k( 44) = ( 0.1666667 -0.0000000 0.2474415), wk = 0.0059524 k( 45) = ( 0.1666667 0.0793326 -0.0000000), wk = 0.0059524 k( 46) = ( 0.1666667 0.0793326 0.0824805), wk = 0.0119048 k( 47) = ( 0.1666667 0.0793326 0.1649610), wk = 0.0119048 k( 48) = ( 0.1666667 0.0793326 0.2474415), wk = 0.0119048 k( 49) = ( 0.1666667 0.1586651 -0.0000000), wk = 0.0059524 k( 50) = ( 0.1666667 0.1586651 0.0824805), wk = 0.0119048 k( 51) = ( 0.1666667 0.1586651 0.1649610), wk = 0.0119048 k( 52) = ( 0.1666667 0.1586651 0.2474415), wk = 0.0119048 k( 53) = ( 0.1666667 0.2379977 -0.0000000), wk = 0.0059524 k( 54) = ( 0.1666667 0.2379977 0.0824805), wk = 0.0119048 k( 55) = ( 0.1666667 0.2379977 0.1649610), wk = 0.0119048 k( 56) = ( 0.1666667 0.2379977 0.2474415), wk = 0.0119048 k( 57) = ( 0.1666667 -0.3173302 0.0000000), wk = 0.0029762 k( 58) = ( 0.1666667 -0.3173302 0.0824805), wk = 0.0059524 k( 59) = ( 0.1666667 -0.3173302 0.1649610), wk = 0.0059524 k( 60) = ( 0.1666667 -0.3173302 0.2474415), wk = 0.0059524 k( 61) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0029762 k( 62) = ( 0.2500000 -0.0000000 0.0824805), wk = 0.0059524 k( 63) = ( 0.2500000 -0.0000000 0.1649610), wk = 0.0059524 k( 64) = ( 0.2500000 -0.0000000 0.2474415), wk = 0.0059524 k( 65) = ( 0.2500000 0.0793326 -0.0000000), wk = 0.0059524 k( 66) = ( 0.2500000 0.0793326 0.0824805), wk = 0.0119048 k( 67) = ( 0.2500000 0.0793326 0.1649610), wk = 0.0119048 k( 68) = ( 0.2500000 0.0793326 0.2474415), wk = 0.0119048 k( 69) = ( 0.2500000 0.1586651 -0.0000000), wk = 0.0059524 k( 70) = ( 0.2500000 0.1586651 0.0824805), wk = 0.0119048 k( 71) = ( 0.2500000 0.1586651 0.1649610), wk = 0.0119048 k( 72) = ( 0.2500000 0.1586651 0.2474415), wk = 0.0119048 k( 73) = ( 0.2500000 0.2379977 -0.0000000), wk = 0.0059524 k( 74) = ( 0.2500000 0.2379977 0.0824805), wk = 0.0119048 k( 75) = ( 0.2500000 0.2379977 0.1649610), wk = 0.0119048 k( 76) = ( 0.2500000 0.2379977 0.2474415), wk = 0.0119048 k( 77) = ( 0.2500000 -0.3173302 0.0000000), wk = 0.0029762 k( 78) = ( 0.2500000 -0.3173302 0.0824805), wk = 0.0059524 k( 79) = ( 0.2500000 -0.3173302 0.1649610), wk = 0.0059524 k( 80) = ( 0.2500000 -0.3173302 0.2474415), wk = 0.0059524 k( 81) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0029762 k( 82) = ( 0.3333333 -0.0000000 0.0824805), wk = 0.0059524 k( 83) = ( 0.3333333 -0.0000000 0.1649610), wk = 0.0059524 k( 84) = ( 0.3333333 -0.0000000 0.2474415), wk = 0.0059524 k( 85) = ( 0.3333333 0.0793326 -0.0000000), wk = 0.0059524 k( 86) = ( 0.3333333 0.0793326 0.0824805), wk = 0.0119048 k( 87) = ( 0.3333333 0.0793326 0.1649610), wk = 0.0119048 k( 88) = ( 0.3333333 0.0793326 0.2474415), wk = 0.0119048 k( 89) = ( 0.3333333 0.1586651 -0.0000000), wk = 0.0059524 k( 90) = ( 0.3333333 0.1586651 0.0824805), wk = 0.0119048 k( 91) = ( 0.3333333 0.1586651 0.1649610), wk = 0.0119048 k( 92) = ( 0.3333333 0.1586651 0.2474415), wk = 0.0119048 k( 93) = ( 0.3333333 0.2379977 -0.0000000), wk = 0.0059524 k( 94) = ( 0.3333333 0.2379977 0.0824805), wk = 0.0119048 k( 95) = ( 0.3333333 0.2379977 0.1649610), wk = 0.0119048 k( 96) = ( 0.3333333 0.2379977 0.2474415), wk = 0.0119048 k( 97) = ( 0.3333333 -0.3173302 -0.0000000), wk = 0.0029762 k( 98) = ( 0.3333333 -0.3173302 0.0824805), wk = 0.0059524 k( 99) = ( 0.3333333 -0.3173302 0.1649610), wk = 0.0059524 k( 100) = ( 0.3333333 -0.3173302 0.2474415), wk = 0.0059524 k( 101) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0029762 k( 102) = ( 0.4166667 -0.0000000 0.0824805), wk = 0.0059524 k( 103) = ( 0.4166667 -0.0000000 0.1649610), wk = 0.0059524 k( 104) = ( 0.4166667 -0.0000000 0.2474415), wk = 0.0059524 k( 105) = ( 0.4166667 0.0793326 -0.0000000), wk = 0.0059524 k( 106) = ( 0.4166667 0.0793326 0.0824805), wk = 0.0119048 k( 107) = ( 0.4166667 0.0793326 0.1649610), wk = 0.0119048 k( 108) = ( 0.4166667 0.0793326 0.2474415), wk = 0.0119048 k( 109) = ( 0.4166667 0.1586651 -0.0000000), wk = 0.0059524 k( 110) = ( 0.4166667 0.1586651 0.0824805), wk = 0.0119048 k( 111) = ( 0.4166667 0.1586651 0.1649610), wk = 0.0119048 k( 112) = ( 0.4166667 0.1586651 0.2474415), wk = 0.0119048 k( 113) = ( 0.4166667 0.2379977 -0.0000000), wk = 0.0059524 k( 114) = ( 0.4166667 0.2379977 0.0824805), wk = 0.0119048 k( 115) = ( 0.4166667 0.2379977 0.1649610), wk = 0.0119048 k( 116) = ( 0.4166667 0.2379977 0.2474415), wk = 0.0119048 k( 117) = ( 0.4166667 -0.3173302 -0.0000000), wk = 0.0029762 k( 118) = ( 0.4166667 -0.3173302 0.0824805), wk = 0.0059524 k( 119) = ( 0.4166667 -0.3173302 0.1649610), wk = 0.0059524 k( 120) = ( 0.4166667 -0.3173302 0.2474415), wk = 0.0059524 k( 121) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0014881 k( 122) = ( -0.5000000 0.0000000 0.0824805), wk = 0.0029762 k( 123) = ( -0.5000000 0.0000000 0.1649610), wk = 0.0029762 k( 124) = ( -0.5000000 0.0000000 0.2474415), wk = 0.0029762 k( 125) = ( -0.5000000 0.0793326 0.0000000), wk = 0.0029762 k( 126) = ( -0.5000000 0.0793326 0.0824805), wk = 0.0059524 k( 127) = ( -0.5000000 0.0793326 0.1649610), wk = 0.0059524 k( 128) = ( -0.5000000 0.0793326 0.2474415), wk = 0.0059524 k( 129) = ( -0.5000000 0.1586651 0.0000000), wk = 0.0029762 k( 130) = ( -0.5000000 0.1586651 0.0824805), wk = 0.0059524 k( 131) = ( -0.5000000 0.1586651 0.1649610), wk = 0.0059524 k( 132) = ( -0.5000000 0.1586651 0.2474415), wk = 0.0059524 k( 133) = ( -0.5000000 0.2379977 0.0000000), wk = 0.0029762 k( 134) = ( -0.5000000 0.2379977 0.0824805), wk = 0.0059524 k( 135) = ( -0.5000000 0.2379977 0.1649610), wk = 0.0059524 k( 136) = ( -0.5000000 0.2379977 0.2474415), wk = 0.0059524 k( 137) = ( -0.5000000 -0.3173302 0.0000000), wk = 0.0014881 k( 138) = ( -0.5000000 -0.3173302 0.0824805), wk = 0.0029762 k( 139) = ( -0.5000000 -0.3173302 0.1649610), wk = 0.0029762 k( 140) = ( -0.5000000 -0.3173302 0.2474415), wk = 0.0029762 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014881 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0029762 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0029762 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0029762 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0029762 k( 6) = ( 0.0000000 0.1250000 0.1428571), wk = 0.0059524 k( 7) = ( 0.0000000 0.1250000 0.2857143), wk = 0.0059524 k( 8) = ( 0.0000000 0.1250000 0.4285714), wk = 0.0059524 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0029762 k( 10) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0059524 k( 11) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0059524 k( 12) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0059524 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0029762 k( 14) = ( 0.0000000 0.3750000 0.1428571), wk = 0.0059524 k( 15) = ( 0.0000000 0.3750000 0.2857143), wk = 0.0059524 k( 16) = ( 0.0000000 0.3750000 0.4285714), wk = 0.0059524 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0014881 k( 18) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0029762 k( 19) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0029762 k( 20) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0029762 k( 21) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0029762 k( 22) = ( 0.0833333 -0.0000000 0.1428571), wk = 0.0059524 k( 23) = ( 0.0833333 -0.0000000 0.2857143), wk = 0.0059524 k( 24) = ( 0.0833333 -0.0000000 0.4285714), wk = 0.0059524 k( 25) = ( 0.0833333 0.1250000 -0.0000000), wk = 0.0059524 k( 26) = ( 0.0833333 0.1250000 0.1428571), wk = 0.0119048 k( 27) = ( 0.0833333 0.1250000 0.2857143), wk = 0.0119048 k( 28) = ( 0.0833333 0.1250000 0.4285714), wk = 0.0119048 k( 29) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0059524 k( 30) = ( 0.0833333 0.2500000 0.1428571), wk = 0.0119048 k( 31) = ( 0.0833333 0.2500000 0.2857143), wk = 0.0119048 k( 32) = ( 0.0833333 0.2500000 0.4285714), wk = 0.0119048 k( 33) = ( 0.0833333 0.3750000 0.0000000), wk = 0.0059524 k( 34) = ( 0.0833333 0.3750000 0.1428571), wk = 0.0119048 k( 35) = ( 0.0833333 0.3750000 0.2857143), wk = 0.0119048 k( 36) = ( 0.0833333 0.3750000 0.4285714), wk = 0.0119048 k( 37) = ( 0.0833333 -0.5000000 -0.0000000), wk = 0.0029762 k( 38) = ( 0.0833333 -0.5000000 0.1428571), wk = 0.0059524 k( 39) = ( 0.0833333 -0.5000000 0.2857143), wk = 0.0059524 k( 40) = ( 0.0833333 -0.5000000 0.4285714), wk = 0.0059524 k( 41) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0029762 k( 42) = ( 0.1666667 -0.0000000 0.1428571), wk = 0.0059524 k( 43) = ( 0.1666667 -0.0000000 0.2857143), wk = 0.0059524 k( 44) = ( 0.1666667 -0.0000000 0.4285714), wk = 0.0059524 k( 45) = ( 0.1666667 0.1250000 0.0000000), wk = 0.0059524 k( 46) = ( 0.1666667 0.1250000 0.1428571), wk = 0.0119048 k( 47) = ( 0.1666667 0.1250000 0.2857143), wk = 0.0119048 k( 48) = ( 0.1666667 0.1250000 0.4285714), wk = 0.0119048 k( 49) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0059524 k( 50) = ( 0.1666667 0.2500000 0.1428571), wk = 0.0119048 k( 51) = ( 0.1666667 0.2500000 0.2857143), wk = 0.0119048 k( 52) = ( 0.1666667 0.2500000 0.4285714), wk = 0.0119048 k( 53) = ( 0.1666667 0.3750000 0.0000000), wk = 0.0059524 k( 54) = ( 0.1666667 0.3750000 0.1428571), wk = 0.0119048 k( 55) = ( 0.1666667 0.3750000 0.2857143), wk = 0.0119048 k( 56) = ( 0.1666667 0.3750000 0.4285714), wk = 0.0119048 k( 57) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0029762 k( 58) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0059524 k( 59) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0059524 k( 60) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0059524 k( 61) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0029762 k( 62) = ( 0.2500000 0.0000000 0.1428571), wk = 0.0059524 k( 63) = ( 0.2500000 0.0000000 0.2857143), wk = 0.0059524 k( 64) = ( 0.2500000 0.0000000 0.4285714), wk = 0.0059524 k( 65) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0059524 k( 66) = ( 0.2500000 0.1250000 0.1428571), wk = 0.0119048 k( 67) = ( 0.2500000 0.1250000 0.2857143), wk = 0.0119048 k( 68) = ( 0.2500000 0.1250000 0.4285714), wk = 0.0119048 k( 69) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0059524 k( 70) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0119048 k( 71) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0119048 k( 72) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0119048 k( 73) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0059524 k( 74) = ( 0.2500000 0.3750000 0.1428571), wk = 0.0119048 k( 75) = ( 0.2500000 0.3750000 0.2857143), wk = 0.0119048 k( 76) = ( 0.2500000 0.3750000 0.4285714), wk = 0.0119048 k( 77) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0029762 k( 78) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0059524 k( 79) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0059524 k( 80) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0059524 k( 81) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0029762 k( 82) = ( 0.3333333 -0.0000000 0.1428571), wk = 0.0059524 k( 83) = ( 0.3333333 -0.0000000 0.2857143), wk = 0.0059524 k( 84) = ( 0.3333333 -0.0000000 0.4285714), wk = 0.0059524 k( 85) = ( 0.3333333 0.1250000 0.0000000), wk = 0.0059524 k( 86) = ( 0.3333333 0.1250000 0.1428571), wk = 0.0119048 k( 87) = ( 0.3333333 0.1250000 0.2857143), wk = 0.0119048 k( 88) = ( 0.3333333 0.1250000 0.4285714), wk = 0.0119048 k( 89) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0059524 k( 90) = ( 0.3333333 0.2500000 0.1428571), wk = 0.0119048 k( 91) = ( 0.3333333 0.2500000 0.2857143), wk = 0.0119048 k( 92) = ( 0.3333333 0.2500000 0.4285714), wk = 0.0119048 k( 93) = ( 0.3333333 0.3750000 0.0000000), wk = 0.0059524 k( 94) = ( 0.3333333 0.3750000 0.1428571), wk = 0.0119048 k( 95) = ( 0.3333333 0.3750000 0.2857143), wk = 0.0119048 k( 96) = ( 0.3333333 0.3750000 0.4285714), wk = 0.0119048 k( 97) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0029762 k( 98) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0059524 k( 99) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0059524 k( 100) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0059524 k( 101) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0029762 k( 102) = ( 0.4166667 0.0000000 0.1428571), wk = 0.0059524 k( 103) = ( 0.4166667 0.0000000 0.2857143), wk = 0.0059524 k( 104) = ( 0.4166667 0.0000000 0.4285714), wk = 0.0059524 k( 105) = ( 0.4166667 0.1250000 0.0000000), wk = 0.0059524 k( 106) = ( 0.4166667 0.1250000 0.1428571), wk = 0.0119048 k( 107) = ( 0.4166667 0.1250000 0.2857143), wk = 0.0119048 k( 108) = ( 0.4166667 0.1250000 0.4285714), wk = 0.0119048 k( 109) = ( 0.4166667 0.2500000 0.0000000), wk = 0.0059524 k( 110) = ( 0.4166667 0.2500000 0.1428571), wk = 0.0119048 k( 111) = ( 0.4166667 0.2500000 0.2857143), wk = 0.0119048 k( 112) = ( 0.4166667 0.2500000 0.4285714), wk = 0.0119048 k( 113) = ( 0.4166667 0.3750000 0.0000000), wk = 0.0059524 k( 114) = ( 0.4166667 0.3750000 0.1428571), wk = 0.0119048 k( 115) = ( 0.4166667 0.3750000 0.2857143), wk = 0.0119048 k( 116) = ( 0.4166667 0.3750000 0.4285714), wk = 0.0119048 k( 117) = ( 0.4166667 -0.5000000 -0.0000000), wk = 0.0029762 k( 118) = ( 0.4166667 -0.5000000 0.1428571), wk = 0.0059524 k( 119) = ( 0.4166667 -0.5000000 0.2857143), wk = 0.0059524 k( 120) = ( 0.4166667 -0.5000000 0.4285714), wk = 0.0059524 k( 121) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0014881 k( 122) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0029762 k( 123) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0029762 k( 124) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0029762 k( 125) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0029762 k( 126) = ( -0.5000000 0.1250000 0.1428571), wk = 0.0059524 k( 127) = ( -0.5000000 0.1250000 0.2857143), wk = 0.0059524 k( 128) = ( -0.5000000 0.1250000 0.4285714), wk = 0.0059524 k( 129) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0029762 k( 130) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0059524 k( 131) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0059524 k( 132) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0059524 k( 133) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0029762 k( 134) = ( -0.5000000 0.3750000 0.1428571), wk = 0.0059524 k( 135) = ( -0.5000000 0.3750000 0.2857143), wk = 0.0059524 k( 136) = ( -0.5000000 0.3750000 0.4285714), wk = 0.0059524 k( 137) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0014881 k( 138) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0029762 k( 139) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0029762 k( 140) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0029762 Dense grid: 81405 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 18495 G-vectors FFT dimensions: ( 24, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 142, 24) NL pseudopotentials 0.06 Mb ( 71, 56) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2258) G-vector shells 0.01 Mb ( 1103) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 142, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 15.99938, renormalised to 16.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 13.4 secs total energy = -117.32422806 Ry Harris-Foulkes estimate = -117.46752074 Ry estimated scf accuracy < 0.23069346 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 2.2 total cpu time spent up to now is 20.0 secs total energy = -117.37890076 Ry Harris-Foulkes estimate = -117.39650988 Ry estimated scf accuracy < 0.02908117 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 2.7 total cpu time spent up to now is 27.1 secs total energy = -117.38708768 Ry Harris-Foulkes estimate = -117.38738966 Ry estimated scf accuracy < 0.00064395 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-06, avg # of iterations = 4.4 total cpu time spent up to now is 37.7 secs total energy = -117.38746505 Ry Harris-Foulkes estimate = -117.38746715 Ry estimated scf accuracy < 0.00001121 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-08, avg # of iterations = 2.3 total cpu time spent up to now is 44.3 secs total energy = -117.38746721 Ry Harris-Foulkes estimate = -117.38746713 Ry estimated scf accuracy < 0.00000030 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 2.9 total cpu time spent up to now is 51.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2281 PWs) bands (ev): -90.1718 -90.1718 -90.0854 -90.0854 -89.9691 -89.9691 -89.8932 -89.8932 -2.0936 -2.0936 3.7201 3.7201 5.2263 5.2263 7.7905 7.7905 10.6775 10.6775 13.8669 13.8669 13.9077 13.9077 18.0923 18.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0825 ( 2285 PWs) bands (ev): -90.1685 -90.1685 -90.0918 -90.0918 -89.9633 -89.9633 -89.8960 -89.8960 -1.9454 -1.9454 2.9189 2.9189 5.4288 5.4288 8.7539 8.7540 10.7782 10.7783 12.7686 12.7686 13.5493 13.5494 19.7250 19.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 ( 2306 PWs) bands (ev): -90.1590 -90.1590 -90.1074 -90.1074 -89.9492 -89.9492 -89.9041 -89.9041 -1.5009 -1.5009 1.5368 1.5368 6.0328 6.0328 9.6155 9.6156 10.8762 10.8763 12.4476 12.4476 12.7946 12.7947 19.3188 19.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474 ( 2302 PWs) bands (ev): -90.1443 -90.1443 -90.1263 -90.1263 -89.9324 -89.9324 -89.9167 -89.9167 -0.7622 -0.7622 0.2619 0.2619 7.0242 7.0242 8.3503 8.3503 11.3595 11.3595 12.0188 12.0188 14.6808 14.6809 17.3464 17.3466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793-0.0000 ( 2301 PWs) bands (ev): -90.1712 -90.1712 -90.0860 -90.0860 -89.9687 -89.9687 -89.8937 -89.8937 -1.9590 -1.9590 3.8743 3.8743 4.4505 4.4505 7.8900 7.8900 11.2645 11.2645 13.2348 13.2348 13.2912 13.2912 19.5346 19.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793 0.0825 ( 2300 PWs) bands (ev): -90.1680 -90.1680 -90.0923 -90.0923 -89.9629 -89.9629 -89.8965 -89.8965 -1.8106 -1.8106 3.0654 3.0654 4.6363 4.6363 8.9207 8.9207 10.5580 10.5581 12.5820 12.5821 14.1783 14.1783 19.0257 19.0258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793 0.1650 ( 2296 PWs) bands (ev): -90.1586 -90.1586 -90.1076 -90.1076 -89.9491 -89.9491 -89.9045 -89.9045 -1.3657 -1.3657 1.6766 1.6766 5.2001 5.2001 8.9143 8.9143 10.8525 10.8526 13.1470 13.1471 13.9599 13.9599 19.1531 19.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793 0.2474 ( 2295 PWs) bands (ev): -90.1440 -90.1440 -90.1262 -90.1262 -89.9325 -89.9325 -89.9169 -89.9169 -0.6262 -0.6262 0.3991 0.3991 6.1280 6.1280 7.3917 7.3917 12.1806 12.1806 13.0906 13.0906 15.0860 15.0861 17.5533 17.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587-0.0000 ( 2312 PWs) bands (ev): -90.1698 -90.1698 -90.0875 -90.0875 -89.9675 -89.9675 -89.8949 -89.8949 -1.5594 -1.5594 2.9899 2.9899 4.3196 4.3196 8.1838 8.1838 10.3159 10.3159 12.0378 12.0378 14.8062 14.8062 20.2900 20.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587 0.0825 ( 2307 PWs) bands (ev): -90.1666 -90.1666 -90.0934 -90.0934 -89.9620 -89.9620 -89.8976 -89.8976 -1.4108 -1.4108 3.1483 3.1483 3.5082 3.5082 9.0088 9.0088 9.2697 9.2697 13.2479 13.2479 15.0442 15.0442 20.4053 20.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1587 0.1650 ( 2303 PWs) bands (ev): -90.1574 -90.1574 -90.1080 -90.1080 -89.9488 -89.9488 -89.9054 -89.9054 -0.9652 -0.9652 2.0787 2.0787 3.7057 3.7057 7.2833 7.2833 11.3364 11.3364 14.3944 14.3944 15.6678 15.6679 19.7557 19.7561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587 0.2474 ( 2295 PWs) bands (ev): -90.1433 -90.1433 -90.1260 -90.1260 -89.9328 -89.9328 -89.9176 -89.9176 -0.2249 -0.2249 0.8010 0.8010 4.5753 4.5753 5.7780 5.7780 13.2980 13.2981 14.4511 14.4512 16.6764 16.6766 18.5017 18.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380-0.0000 ( 2326 PWs) bands (ev): -90.1683 -90.1683 -90.0890 -90.0890 -89.9663 -89.9663 -89.8961 -89.8961 -0.9252 -0.9252 1.5978 1.5978 4.9580 4.9580 8.6346 8.6346 8.8471 8.8471 10.9316 10.9316 17.4719 17.4719 20.7372 20.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.0825 ( 2319 PWs) bands (ev): -90.1652 -90.1652 -90.0946 -90.0946 -89.9611 -89.9611 -89.8988 -89.8988 -0.7775 -0.7775 1.7635 1.7635 4.1243 4.1243 7.5502 7.5502 9.7346 9.7346 12.3524 12.3525 17.6554 17.6555 20.8689 20.8692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.1650 ( 2303 PWs) bands (ev): -90.1562 -90.1562 -90.1085 -90.1085 -89.9485 -89.9485 -89.9064 -89.9064 -0.3350 -0.3350 2.2029 2.2029 2.7993 2.7993 5.8264 5.8264 11.8153 11.8154 14.2135 14.2136 18.2195 18.2197 21.1749 21.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.2474 ( 2303 PWs) bands (ev): -90.1425 -90.1425 -90.1258 -90.1258 -89.9331 -89.9331 -89.9183 -89.9183 0.3980 0.3981 1.4043 1.4043 3.1745 3.1745 4.3404 4.3404 13.8751 13.8753 14.9507 14.9509 19.1326 19.1331 20.4055 20.4063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3173 0.0000 ( 2330 PWs) bands (ev): -90.1676 -90.1676 -90.0896 -90.0896 -89.9658 -89.9658 -89.8966 -89.8966 -0.3880 -0.3880 0.7954 0.7954 5.3650 5.3650 8.1376 8.1376 8.9636 8.9636 10.3720 10.3720 19.1444 19.1444 20.9699 20.9699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3173 0.0825 ( 2326 PWs) bands (ev): -90.1645 -90.1645 -90.0951 -90.0951 -89.9608 -89.9608 -89.8993 -89.8993 -0.2454 -0.2454 0.9657 0.9657 4.5435 4.5436 6.8423 6.8423 10.0385 10.0386 11.8446 11.8447 19.3256 19.3257 21.1026 21.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3173 0.1650 ( 2318 PWs) bands (ev): -90.1557 -90.1557 -90.1087 -90.1087 -89.9483 -89.9483 -89.9068 -89.9068 0.1815 0.1816 1.4655 1.4655 3.1944 3.1944 5.0962 5.0962 12.0817 12.0819 13.9097 13.9099 19.8764 19.8767 21.4596 21.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3173 0.2474 ( 2304 PWs) bands (ev): -90.1422 -90.1422 -90.1257 -90.1257 -89.9332 -89.9332 -89.9186 -89.9186 0.8865 0.8865 1.7881 1.7881 2.4909 2.4909 3.5958 3.5958 14.0865 14.0868 14.9878 14.9881 20.7130 20.7140 21.4986 21.5006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0000-0.0000 ( 2279 PWs) bands (ev): -90.1685 -90.1685 -90.0849 -90.0849 -89.9681 -89.9681 -89.8948 -89.8948 -1.9483 -1.9483 3.8971 3.8971 5.4399 5.4399 7.8347 7.8347 10.6924 10.6925 14.0522 14.0538 14.0963 14.0979 16.5749 16.5750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0000 0.0825 ( 2294 PWs) bands (ev): -90.1653 -90.1653 -90.0910 -90.0910 -89.9625 -89.9625 -89.8975 -89.8975 -1.8000 -1.8000 3.0811 3.0811 5.6422 5.6423 8.7902 8.7902 10.8374 10.8375 12.9333 12.9334 13.5938 13.5939 17.1591 17.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0000 0.1650 ( 2308 PWs) bands (ev): -90.1560 -90.1560 -90.1060 -90.1060 -89.9490 -89.9490 -89.9054 -89.9054 -1.3555 -1.3555 1.6883 1.6883 6.2452 6.2452 9.6887 9.6888 10.9955 10.9956 12.4455 12.4460 12.7993 12.7997 18.2266 18.2267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.0000 0.2474 ( 2313 PWs) bands (ev): -90.1417 -90.1417 -90.1242 -90.1242 -89.9328 -89.9328 -89.9176 -89.9176 -0.6163 -0.6163 0.4093 0.4093 7.2333 7.2333 8.5454 8.5455 11.3060 11.3060 11.9323 11.9324 14.7810 14.7811 17.4178 17.4180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0793-0.0000 ( 2289 PWs) bands (ev): -90.1679 -90.1679 -90.0855 -90.0855 -89.9676 -89.9676 -89.8953 -89.8953 -1.8139 -1.8139 4.0494 4.0494 4.6430 4.6430 7.9310 7.9310 11.3596 11.3596 13.2698 13.2707 13.4379 13.4389 17.2555 17.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0793 0.0825 ( 2296 PWs) bands (ev): -90.1647 -90.1647 -90.0915 -90.0915 -89.9622 -89.9622 -89.8980 -89.8980 -1.6655 -1.6655 3.2279 3.2279 4.8224 4.8224 8.9675 8.9676 10.6893 10.6894 12.6073 12.6074 14.3595 14.3595 17.1534 17.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0793 0.1650 ( 2300 PWs) bands (ev): -90.1555 -90.1555 -90.1061 -90.1061 -89.9489 -89.9489 -89.9058 -89.9058 -1.2206 -1.2206 1.8281 1.8281 5.3811 5.3811 9.0537 9.0537 10.8823 10.8823 13.1891 13.1893 14.0217 14.0218 18.0198 18.0200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0793 0.2474 ( 2300 PWs) bands (ev): -90.1414 -90.1414 -90.1241 -90.1241 -89.9329 -89.9329 -89.9178 -89.9178 -0.4806 -0.4806 0.5463 0.5463 6.3016 6.3016 7.5532 7.5532 12.1568 12.1569 13.0673 13.0674 15.1703 15.1704 17.5985 17.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1587-0.0000 ( 2304 PWs) bands (ev): -90.1665 -90.1665 -90.0869 -90.0869 -89.9665 -89.9665 -89.8964 -89.8964 -1.4150 -1.4150 3.1560 3.1560 4.5010 4.5010 8.2153 8.2153 10.5081 10.5081 12.0397 12.0397 14.8478 14.8479 18.2611 18.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1587 0.0825 ( 2308 PWs) bands (ev): -90.1634 -90.1634 -90.0926 -90.0926 -89.9613 -89.9613 -89.8991 -89.8991 -1.2664 -1.2664 3.3234 3.3234 3.6584 3.6584 9.1438 9.1438 9.3216 9.3216 13.3407 13.3407 15.0925 15.0926 18.1025 18.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9369 0.9367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1587 0.1650 ( 2298 PWs) bands (ev): -90.1544 -90.1544 -90.1066 -90.1066 -89.9486 -89.9486 -89.9067 -89.9067 -0.8209 -0.8209 2.2318 2.2318 3.8607 3.8607 7.4195 7.4195 11.3840 11.3841 14.5461 14.5462 15.7206 15.7208 18.1797 18.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1587 0.2474 ( 2301 PWs) bands (ev): -90.1407 -90.1407 -90.1239 -90.1239 -89.9332 -89.9332 -89.9185 -89.9185 -0.0802 -0.0802 0.9476 0.9476 4.7264 4.7264 5.9219 5.9219 13.3315 13.3316 14.5327 14.5328 16.6797 16.6800 18.3844 18.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2380-0.0000 ( 2319 PWs) bands (ev): -90.1650 -90.1650 -90.0884 -90.0884 -89.9653 -89.9653 -89.8976 -89.8976 -0.7829 -0.7829 1.7578 1.7578 5.1392 5.1393 8.6362 8.6363 9.0593 9.0594 10.9389 10.9390 17.5229 17.5230 19.0684 19.0685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833 0.2380 0.0825 ( 2309 PWs) bands (ev): -90.1620 -90.1620 -90.0937 -90.0937 -89.9604 -89.9604 -89.9002 -89.9002 -0.6352 -0.6352 1.9240 1.9240 4.2794 4.2794 7.6967 7.6967 9.7734 9.7734 12.4324 12.4325 17.6956 17.6957 19.0527 19.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2380 0.1650 ( 2309 PWs) bands (ev): -90.1533 -90.1533 -90.1071 -90.1071 -89.9483 -89.9483 -89.9076 -89.9076 -0.1929 -0.1929 2.3758 2.3758 2.9247 2.9247 5.9660 5.9660 11.8642 11.8643 14.3760 14.3761 18.2013 18.2017 19.1036 19.1041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2380 0.2474 ( 2306 PWs) bands (ev): -90.1400 -90.1400 -90.1237 -90.1237 -89.9334 -89.9334 -89.9192 -89.9192 0.5409 0.5409 1.5519 1.5519 3.3169 3.3169 4.4822 4.4822 13.9443 13.9445 15.1131 15.1133 18.9137 18.9145 19.7602 19.7612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3173 0.0000 ( 2318 PWs) bands (ev): -90.1644 -90.1644 -90.0890 -90.0890 -89.9648 -89.9648 -89.8981 -89.8981 -0.2513 -0.2513 0.9587 0.9587 5.5462 5.5462 8.3183 8.3184 8.9833 8.9834 10.3934 10.3934 19.3145 19.3145 19.3436 19.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.3173 0.0825 ( 2316 PWs) bands (ev): -90.1614 -90.1614 -90.0942 -90.0942 -89.9600 -89.9600 -89.9006 -89.9006 -0.1087 -0.1087 1.1290 1.1290 4.6965 4.6965 6.9939 6.9939 10.0661 10.0662 11.9293 11.9294 19.3567 19.3569 19.4983 19.4985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3173 0.1650 ( 2310 PWs) bands (ev): -90.1528 -90.1528 -90.1073 -90.1073 -89.9482 -89.9482 -89.9080 -89.9080 0.3186 0.3186 1.6307 1.6307 3.3267 3.3267 5.2402 5.2402 12.1249 12.1251 14.0638 14.0639 19.3932 19.3933 20.0374 20.0375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3173 0.2474 ( 2308 PWs) bands (ev): -90.1397 -90.1397 -90.1237 -90.1237 -89.9335 -89.9335 -89.9194 -89.9194 1.0260 1.0260 1.9473 1.9474 2.6204 2.6204 3.7399 3.7399 14.1649 14.1651 15.1680 15.1683 19.7233 19.7236 20.5902 20.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 2296 PWs) bands (ev): -90.1589 -90.1589 -90.0838 -90.0838 -89.9650 -89.9650 -89.8995 -89.8995 -1.5116 -1.5116 4.4142 4.4142 6.0797 6.0797 7.9580 7.9581 10.6468 10.6469 13.7076 13.7077 14.5685 14.5695 14.6931 14.6941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.0825 ( 2302 PWs) bands (ev): -90.1559 -90.1559 -90.0891 -90.0891 -89.9602 -89.9602 -89.9020 -89.9020 -1.3636 -1.3636 3.5566 3.5566 6.2816 6.2816 8.8665 8.8666 10.9012 10.9013 13.0279 13.0288 13.5216 13.5225 15.3491 15.3495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1650 ( 2318 PWs) bands (ev): -90.1474 -90.1474 -90.1022 -90.1022 -89.9484 -89.9484 -89.9092 -89.9092 -0.9194 -0.9194 2.1368 2.1368 6.8803 6.8803 9.7498 9.7500 11.4311 11.4313 11.9277 11.9283 12.9798 12.9803 16.5209 16.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.2474 ( 2314 PWs) bands (ev): -90.1344 -90.1344 -90.1185 -90.1185 -89.9340 -89.9340 -89.9203 -89.9203 -0.1797 -0.1797 0.8487 0.8487 7.8540 7.8541 9.0935 9.0936 11.0627 11.0628 11.4777 11.4778 15.0561 15.0565 17.4522 17.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0793-0.0000 ( 2306 PWs) bands (ev): -90.1584 -90.1584 -90.0843 -90.0843 -89.9646 -89.9646 -89.8999 -89.8999 -1.3782 -1.3782 4.5460 4.5460 5.2302 5.2302 8.0427 8.0427 11.4938 11.4940 12.8764 12.8771 13.8414 13.8422 15.3635 15.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0793 0.0825 ( 2299 PWs) bands (ev): -90.1554 -90.1554 -90.0895 -90.0895 -89.9599 -89.9599 -89.9024 -89.9024 -1.2300 -1.2300 3.7011 3.7011 5.3726 5.3727 9.0894 9.0894 10.9298 10.9299 12.5240 12.5244 14.7819 14.7830 14.9610 14.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0793 0.1650 ( 2303 PWs) bands (ev): -90.1470 -90.1470 -90.1024 -90.1024 -89.9483 -89.9483 -89.9095 -89.9095 -0.7855 -0.7855 2.2755 2.2755 5.9076 5.9076 9.3859 9.3860 10.9055 10.9056 13.0842 13.0845 14.0440 14.0444 16.3645 16.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1159 0.1155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0793 0.2474 ( 2313 PWs) bands (ev): -90.1342 -90.1342 -90.1184 -90.1184 -89.9341 -89.9341 -89.9205 -89.9205 -0.0453 -0.0453 0.9844 0.9844 6.7963 6.7964 7.9928 7.9928 11.9676 11.9677 12.7704 12.7705 15.4008 15.4011 17.5408 17.5411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1587-0.0000 ( 2307 PWs) bands (ev): -90.1571 -90.1571 -90.0856 -90.0856 -89.9636 -89.9636 -89.9009 -89.9009 -0.9823 -0.9823 3.6317 3.6317 5.0533 5.0533 8.2936 8.2937 11.0762 11.0764 11.7024 11.7026 14.8447 14.8451 16.3573 16.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1587 0.0825 ( 2302 PWs) bands (ev): -90.1542 -90.1542 -90.0905 -90.0905 -89.9591 -89.9591 -89.9033 -89.9033 -0.8341 -0.8341 3.7995 3.7995 4.1381 4.1381 9.4145 9.4147 9.5073 9.5075 13.3049 13.3052 15.0360 15.0365 16.2298 16.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0158 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1587 0.1650 ( 2307 PWs) bands (ev): -90.1461 -90.1461 -90.1028 -90.1028 -89.9480 -89.9480 -89.9103 -89.9103 -0.3894 -0.3894 2.6790 2.6790 4.3175 4.3175 7.7795 7.7795 11.4704 11.4705 14.6864 14.6872 15.4081 15.4093 16.4763 16.4770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1587 0.2474 ( 2307 PWs) bands (ev): -90.1335 -90.1335 -90.1183 -90.1183 -89.9343 -89.9343 -89.9211 -89.9211 0.3513 0.3513 1.3822 1.3822 5.1620 5.1620 6.3248 6.3248 13.2718 13.2719 14.4132 14.4133 16.4362 16.4366 17.6785 17.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2380-0.0000 ( 2305 PWs) bands (ev): -90.1558 -90.1558 -90.0869 -90.0869 -89.9625 -89.9625 -89.9019 -89.9019 -0.3577 -0.3577 2.2265 2.2265 5.6842 5.6842 8.6568 8.6569 9.6523 9.6524 10.7795 10.7795 16.5329 16.5330 18.0772 18.0776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2380 0.0825 ( 2299 PWs) bands (ev): -90.1530 -90.1530 -90.0915 -90.0915 -89.9583 -89.9583 -89.9043 -89.9043 -0.2106 -0.2106 2.3929 2.3929 4.7397 4.7397 8.0912 8.0912 9.8599 9.8599 12.5072 12.5073 16.4973 16.4975 18.1874 18.1877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2380 0.1650 ( 2310 PWs) bands (ev): -90.1450 -90.1450 -90.1033 -90.1033 -89.9477 -89.9477 -89.9111 -89.9111 0.2306 0.2306 2.8746 2.8746 3.3041 3.3041 6.3565 6.3565 11.9447 11.9448 14.7081 14.7081 16.3080 16.3083 18.5480 18.5484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2380 0.2474 ( 2308 PWs) bands (ev): -90.1329 -90.1329 -90.1182 -90.1182 -89.9345 -89.9345 -89.9216 -89.9216 0.9647 0.9647 1.9846 1.9846 3.7375 3.7375 4.8911 4.8912 13.9832 13.9834 15.3953 15.3956 16.9874 16.9876 18.4955 18.4956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3173 0.0000 ( 2302 PWs) bands (ev): -90.1552 -90.1552 -90.0875 -90.0875 -89.9621 -89.9621 -89.9024 -89.9024 0.1568 0.1568 1.4397 1.4397 6.0893 6.0893 8.7516 8.7520 9.1180 9.1183 10.3203 10.3203 17.0227 17.0227 19.7335 19.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3173 0.0825 ( 2308 PWs) bands (ev): -90.1525 -90.1525 -90.0920 -90.0920 -89.9580 -89.9580 -89.9047 -89.9047 0.2991 0.2991 1.6093 1.6093 5.1460 5.1460 7.4155 7.4155 10.1141 10.1142 12.0605 12.0606 16.9882 16.9883 19.8775 19.8778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3173 0.1650 ( 2312 PWs) bands (ev): -90.1446 -90.1446 -90.1035 -90.1035 -89.9476 -89.9476 -89.9115 -89.9115 0.7262 0.7263 2.1131 2.1131 3.7200 3.7200 5.6512 5.6512 12.1799 12.1800 14.3929 14.3931 16.8102 16.8103 19.9393 19.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3173 0.2474 ( 2312 PWs) bands (ev): -90.1326 -90.1326 -90.1181 -90.1181 -89.9346 -89.9346 -89.9219 -89.9219 1.4374 1.4374 2.4047 2.4047 3.0141 3.0141 4.1613 4.1613 14.2270 14.2272 15.6040 15.6043 17.1427 17.1427 18.8038 18.8039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2318 PWs) bands (ev): -90.1446 -90.1446 -90.0832 -90.0832 -89.9601 -89.9601 -89.9069 -89.9069 -0.7820 -0.7820 5.2144 5.2144 7.1381 7.1382 8.1349 8.1351 9.7395 9.7396 11.9743 11.9743 15.3588 15.3592 15.6849 15.6854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0825 ( 2316 PWs) bands (ev): -90.1421 -90.1421 -90.0871 -90.0871 -89.9566 -89.9566 -89.9090 -89.9090 -0.6348 -0.6348 4.3064 4.3064 7.3400 7.3401 8.8400 8.8401 9.9945 9.9946 12.1197 12.1198 14.4087 14.4090 15.5739 15.5742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 ( 2314 PWs) bands (ev): -90.1349 -90.1349 -90.0974 -90.0974 -89.9474 -89.9474 -89.9151 -89.9151 -0.1927 -0.1927 2.8634 2.8634 7.9204 7.9205 9.3823 9.3826 10.3679 10.3683 12.3324 12.3326 13.4627 13.4632 16.1495 16.1498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1463 0.1437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2474 ( 2312 PWs) bands (ev): -90.1239 -90.1239 -90.1107 -90.1107 -89.9358 -89.9358 -89.9244 -89.9244 0.5442 0.5442 1.5713 1.5713 8.8099 8.8102 9.5151 9.5155 10.3032 10.3038 10.8719 10.8724 15.4577 15.4582 16.9124 16.9128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793-0.0000 ( 2304 PWs) bands (ev): -90.1442 -90.1442 -90.0836 -90.0836 -89.9598 -89.9598 -89.9072 -89.9072 -0.6509 -0.6509 5.2700 5.2700 6.2269 6.2269 8.1893 8.1894 10.1710 10.1712 12.5129 12.5132 14.5129 14.5134 15.6644 15.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793 0.0825 ( 2309 PWs) bands (ev): -90.1417 -90.1417 -90.0875 -90.0875 -89.9563 -89.9563 -89.9093 -89.9093 -0.5037 -0.5037 4.4357 4.4357 6.2372 6.2372 9.2338 9.2339 10.0377 10.0378 12.4911 12.4915 14.2287 14.2292 15.7764 15.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0793 0.1650 ( 2317 PWs) bands (ev): -90.1346 -90.1346 -90.0976 -90.0976 -89.9473 -89.9473 -89.9153 -89.9153 -0.0617 -0.0617 2.9968 2.9968 6.6907 6.6908 9.3770 9.3771 10.6453 10.6455 12.4722 12.4724 14.2756 14.2759 16.3382 16.3384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2021 0.2010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0793 0.2474 ( 2312 PWs) bands (ev): -90.1237 -90.1237 -90.1106 -90.1106 -89.9359 -89.9359 -89.9246 -89.9246 0.6753 0.6753 1.7029 1.7029 7.4666 7.4666 8.4395 8.4395 11.3746 11.3748 11.9722 11.9724 15.8025 15.8030 17.2015 17.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587-0.0000 ( 2300 PWs) bands (ev): -90.1431 -90.1431 -90.0846 -90.0846 -89.9590 -89.9590 -89.9080 -89.9080 -0.2627 -0.2627 4.3388 4.3388 5.9998 5.9999 8.3660 8.3661 10.2002 10.2003 12.0431 12.0433 14.8850 14.8854 16.1545 16.1550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1587 0.0825 ( 2305 PWs) bands (ev): -90.1407 -90.1407 -90.0883 -90.0883 -89.9556 -89.9556 -89.9100 -89.9100 -0.1158 -0.1158 4.4421 4.4421 5.0024 5.0024 9.4046 9.4047 9.6071 9.6071 12.5176 12.5179 15.1142 15.1148 16.2645 16.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1587 0.1650 ( 2311 PWs) bands (ev): -90.1338 -90.1338 -90.0980 -90.0980 -89.9470 -89.9470 -89.9160 -89.9160 0.3253 0.3253 3.3834 3.3834 5.0332 5.0332 8.1087 8.1087 11.4161 11.4162 13.0191 13.0193 15.6608 15.6614 16.7547 16.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587 0.2474 ( 2311 PWs) bands (ev): -90.1232 -90.1232 -90.1106 -90.1106 -89.9360 -89.9360 -89.9250 -89.9250 1.0611 1.0611 2.0883 2.0883 5.8025 5.8025 6.8519 6.8519 12.6653 12.6654 13.1261 13.1262 16.5245 16.5249 17.3114 17.3117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380-0.0000 ( 2295 PWs) bands (ev): -90.1421 -90.1421 -90.0857 -90.0857 -89.9581 -89.9581 -89.9088 -89.9088 0.3451 0.3451 2.9646 2.9646 6.5954 6.5955 8.6132 8.6134 9.9100 9.9101 10.6204 10.6204 15.4425 15.4426 18.0425 18.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.0825 ( 2305 PWs) bands (ev): -90.1397 -90.1397 -90.0892 -90.0892 -89.9550 -89.9550 -89.9108 -89.9108 0.4903 0.4903 3.1252 3.1252 5.4787 5.4787 8.4597 8.4597 9.9145 9.9146 12.0634 12.0635 15.5732 15.5734 18.0548 18.0553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.1650 ( 2315 PWs) bands (ev): -90.1329 -90.1329 -90.0985 -90.0985 -89.9467 -89.9467 -89.9166 -89.9166 0.9262 0.9262 3.6014 3.6014 3.9724 3.9724 6.8647 6.8648 11.8478 11.8479 13.4630 13.4631 16.0118 16.0122 17.9406 17.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.2474 ( 2315 PWs) bands (ev): -90.1227 -90.1227 -90.1105 -90.1105 -89.9361 -89.9361 -89.9254 -89.9254 1.6537 1.6537 2.6708 2.6708 4.4015 4.4015 5.4950 5.4950 13.3892 13.3893 13.9926 13.9926 16.7950 16.7954 17.5125 17.5129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3173 0.0000 ( 2290 PWs) bands (ev): -90.1416 -90.1416 -90.0861 -90.0861 -89.9578 -89.9578 -89.9092 -89.9092 0.8302 0.8303 2.2080 2.2080 6.9919 6.9919 8.7556 8.7558 9.7115 9.7116 9.9437 9.9439 15.6303 15.6303 17.9613 17.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3173 0.0825 ( 2312 PWs) bands (ev): -90.1393 -90.1393 -90.0896 -90.0896 -89.9547 -89.9547 -89.9112 -89.9112 0.9707 0.9707 2.3730 2.3730 5.8489 5.8489 7.9180 7.9181 10.0918 10.0920 11.8133 11.8134 15.7240 15.7241 18.0482 18.0484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3173 0.1650 ( 2316 PWs) bands (ev): -90.1326 -90.1326 -90.0986 -90.0986 -89.9466 -89.9466 -89.9169 -89.9169 1.3931 1.3931 2.8660 2.8660 4.3588 4.3588 6.2326 6.2327 12.0155 12.0156 13.5918 13.5919 16.0325 16.0328 18.2914 18.2917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3173 0.2474 ( 2310 PWs) bands (ev): -90.1225 -90.1225 -90.1105 -90.1105 -89.9361 -89.9361 -89.9256 -89.9256 2.0999 2.0999 3.0913 3.0913 3.6820 3.6820 4.8097 4.8097 13.6279 13.6280 14.3521 14.3521 16.7798 16.7801 17.6763 17.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2336 PWs) bands (ev): -90.1280 -90.1280 -90.0844 -90.0844 -89.9537 -89.9537 -89.9162 -89.9162 0.2436 0.2436 6.0626 6.0626 7.6891 7.6892 8.2255 8.2257 8.6915 8.6919 11.9632 11.9633 16.1300 16.1302 17.0196 17.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.0825 ( 2326 PWs) bands (ev): -90.1261 -90.1261 -90.0869 -90.0869 -89.9515 -89.9515 -89.9178 -89.9178 0.3885 0.3885 5.2255 5.2255 7.5483 7.5485 8.8171 8.8176 8.9537 8.9543 12.4814 12.4816 15.6518 15.6520 16.2377 16.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1650 ( 2307 PWs) bands (ev): -90.1206 -90.1206 -90.0937 -90.0937 -89.9456 -89.9456 -89.9224 -89.9224 0.8235 0.8235 3.8268 3.8268 7.7358 7.7360 9.0253 9.0255 9.4814 9.4815 13.6474 13.6476 14.1891 14.1896 16.5823 16.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2474 ( 2316 PWs) bands (ev): -90.1124 -90.1124 -90.1029 -90.1029 -89.9376 -89.9376 -89.9294 -89.9294 1.5489 1.5489 2.5594 2.5594 8.1228 8.1230 8.6131 8.6133 10.5111 10.5113 11.9200 11.9202 15.9885 15.9890 16.7872 16.7876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0793-0.0000 ( 2327 PWs) bands (ev): -90.1277 -90.1277 -90.0847 -90.0847 -89.9535 -89.9535 -89.9164 -89.9164 0.3695 0.3695 5.9485 5.9485 7.4085 7.4087 8.2178 8.2181 8.3761 8.3765 13.0321 13.0323 15.3907 15.3912 16.8150 16.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0793 0.0825 ( 2313 PWs) bands (ev): -90.1258 -90.1258 -90.0872 -90.0872 -89.9513 -89.9513 -89.9180 -89.9180 0.5140 0.5140 5.3036 5.3036 6.9747 6.9748 8.2618 8.2620 9.4473 9.4474 13.2009 13.2012 14.8254 14.8258 16.6765 16.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0793 0.1650 ( 2313 PWs) bands (ev): -90.1204 -90.1204 -90.0938 -90.0938 -89.9455 -89.9455 -89.9226 -89.9226 0.9481 0.9481 3.9444 3.9444 7.1560 7.1561 8.2543 8.2544 10.3857 10.3858 13.0096 13.0096 14.8466 14.8469 16.8669 16.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0793 0.2474 ( 2320 PWs) bands (ev): -90.1123 -90.1123 -90.1029 -90.1029 -89.9376 -89.9376 -89.9295 -89.9295 1.6722 1.6722 2.6808 2.6808 7.5912 7.5913 8.0279 8.0280 11.0044 11.0045 11.8904 11.8905 16.3552 16.3557 17.0372 17.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1587-0.0000 ( 2306 PWs) bands (ev): -90.1270 -90.1270 -90.0854 -90.0854 -89.9529 -89.9529 -89.9170 -89.9170 0.7407 0.7407 5.0813 5.0814 7.3482 7.3483 8.2286 8.2287 8.3400 8.3401 13.3395 13.3396 15.2869 15.2872 16.5217 16.5223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1587 0.0825 ( 2307 PWs) bands (ev): -90.1251 -90.1251 -90.0878 -90.0878 -89.9508 -89.9508 -89.9186 -89.9186 0.8840 0.8840 5.1095 5.1096 6.1251 6.1251 8.0918 8.0919 9.7237 9.7238 12.9281 12.9282 15.2770 15.2773 16.8109 16.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1587 0.1650 ( 2313 PWs) bands (ev): -90.1198 -90.1198 -90.0942 -90.0942 -89.9452 -89.9452 -89.9230 -89.9230 1.3146 1.3146 4.2711 4.2711 5.8192 5.8192 7.7000 7.7000 11.0983 11.0983 12.3380 12.3381 15.5114 15.5116 17.2382 17.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1587 0.2474 ( 2309 PWs) bands (ev): -90.1120 -90.1120 -90.1029 -90.1029 -89.9376 -89.9376 -89.9298 -89.9298 2.0328 2.0328 3.0330 3.0330 6.3667 6.3667 7.0654 7.0654 11.6988 11.6989 11.9884 11.9885 16.4157 16.4158 17.1906 17.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2380-0.0000 ( 2300 PWs) bands (ev): -90.1262 -90.1262 -90.0862 -90.0862 -89.9523 -89.9523 -89.9176 -89.9176 1.3149 1.3149 3.8716 3.8716 7.8623 7.8624 8.3142 8.3143 8.3627 8.3628 11.9480 11.9481 15.5969 15.5969 16.1226 16.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2380 0.0825 ( 2310 PWs) bands (ev): -90.1244 -90.1244 -90.0884 -90.0884 -89.9503 -89.9503 -89.9191 -89.9191 1.4550 1.4551 4.0108 4.0108 6.3837 6.3838 7.9295 7.9295 9.9310 9.9311 11.9711 11.9713 15.6711 15.6713 16.3701 16.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2380 0.1650 ( 2315 PWs) bands (ev): -90.1193 -90.1193 -90.0945 -90.0945 -89.9450 -89.9450 -89.9235 -89.9235 1.8761 1.8761 4.3641 4.3642 4.9431 4.9431 7.0590 7.0591 11.4465 11.4465 12.1072 12.1072 15.5910 15.5912 17.0022 17.0027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2380 0.2474 ( 2318 PWs) bands (ev): -90.1117 -90.1117 -90.1029 -90.1029 -89.9377 -89.9377 -89.9300 -89.9300 2.5782 2.5782 3.5525 3.5525 5.1782 5.1782 6.0624 6.0624 12.1726 12.1727 12.3123 12.3124 15.9516 15.9516 16.7261 16.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3173-0.0000 ( 2298 PWs) bands (ev): -90.1259 -90.1259 -90.0865 -90.0865 -89.9521 -89.9521 -89.9178 -89.9178 1.7554 1.7554 3.1901 3.1901 8.2043 8.2047 8.3518 8.3520 8.4057 8.4060 11.2575 11.2577 15.5383 15.5383 15.9050 15.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3173 0.0825 ( 2306 PWs) bands (ev): -90.1241 -90.1241 -90.0887 -90.0887 -89.9501 -89.9501 -89.9193 -89.9193 1.8902 1.8903 3.3404 3.3405 6.6412 6.6412 7.7889 7.7890 10.0293 10.0295 11.5778 11.5779 15.6365 15.6367 16.1661 16.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3173 0.1650 ( 2318 PWs) bands (ev): -90.1190 -90.1190 -90.0947 -90.0947 -89.9448 -89.9448 -89.9237 -89.9237 2.2959 2.2960 3.7816 3.7816 5.1809 5.1810 6.6643 6.6643 11.5201 11.5202 12.1237 12.1237 15.5485 15.5486 16.9130 16.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3173 0.2474 ( 2318 PWs) bands (ev): -90.1116 -90.1116 -90.1029 -90.1029 -89.9377 -89.9377 -89.9301 -89.9301 2.9736 2.9736 3.9023 3.9024 4.5680 4.5680 5.5194 5.5194 12.3369 12.3370 12.5279 12.5280 15.7098 15.7099 16.4102 16.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0000-0.0000 ( 2324 PWs) bands (ev): -90.1117 -90.1117 -90.0891 -90.0891 -89.9459 -89.9459 -89.9265 -89.9265 1.5682 1.5683 5.0554 5.0555 7.4775 7.4776 8.3020 8.3020 10.5535 10.5536 12.5647 12.5648 15.4416 15.4420 15.4918 15.4918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0000 0.0825 ( 2325 PWs) bands (ev): -90.1106 -90.1106 -90.0902 -90.0902 -89.9449 -89.9449 -89.9275 -89.9275 1.7075 1.7075 5.1080 5.1080 6.6289 6.6290 8.3748 8.3748 10.7351 10.7352 13.3136 13.3138 15.3941 15.3942 15.8900 15.8905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0000 0.1650 ( 2314 PWs) bands (ev): -90.1074 -90.1074 -90.0933 -90.0933 -89.9423 -89.9423 -89.9302 -89.9302 2.1250 2.1250 4.8055 4.8055 5.9211 5.9212 7.8227 7.8228 11.3167 11.3168 14.9146 14.9148 15.0711 15.0715 16.4179 16.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0000 0.2474 ( 2316 PWs) bands (ev): -90.1028 -90.1028 -90.0978 -90.0978 -89.9385 -89.9385 -89.9342 -89.9342 2.8172 2.8172 3.7616 3.7616 6.3069 6.3069 7.0201 7.0202 12.2825 12.2826 13.5693 13.5694 16.4558 16.4564 16.6404 16.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0793-0.0000 ( 2323 PWs) bands (ev): -90.1116 -90.1116 -90.0892 -90.0892 -89.9458 -89.9458 -89.9266 -89.9266 1.6830 1.6830 5.0668 5.0668 7.4425 7.4427 8.2509 8.2509 9.7063 9.7064 13.7580 13.7583 14.6408 14.6412 16.0127 16.0131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0793 0.0825 ( 2320 PWs) bands (ev): -90.1105 -90.1105 -90.0903 -90.0903 -89.9448 -89.9448 -89.9276 -89.9276 1.8214 1.8214 5.1228 5.1229 6.6887 6.6887 8.0457 8.0457 10.3588 10.3589 13.8411 13.8412 15.1224 15.1227 15.7877 15.7881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0793 0.1650 ( 2319 PWs) bands (ev): -90.1073 -90.1073 -90.0934 -90.0934 -89.9422 -89.9422 -89.9303 -89.9303 2.2362 2.2362 4.8766 4.8766 5.9288 5.9288 7.5648 7.5648 11.1434 11.1434 14.1491 14.1492 15.0578 15.0581 16.1521 16.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0793 0.2474 ( 2321 PWs) bands (ev): -90.1028 -90.1028 -90.0978 -90.0978 -89.9385 -89.9385 -89.9342 -89.9342 2.9235 2.9235 3.8599 3.8599 6.2602 6.2602 6.8964 6.8965 11.9814 11.9814 13.0713 13.0713 15.8577 15.8578 16.5066 16.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1587-0.0000 ( 2315 PWs) bands (ev): -90.1112 -90.1112 -90.0896 -90.0896 -89.9455 -89.9455 -89.9269 -89.9269 2.0186 2.0186 4.9891 4.9892 7.1272 7.1274 8.0756 8.0758 9.2060 9.2061 13.8570 13.8571 15.0142 15.0144 15.9278 15.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.1587 0.0825 ( 2316 PWs) bands (ev): -90.1101 -90.1101 -90.0907 -90.0907 -89.9446 -89.9446 -89.9279 -89.9279 2.1540 2.1540 5.0606 5.0607 6.8143 6.8144 7.3100 7.3100 10.1351 10.1352 13.6902 13.6903 14.3032 14.3034 16.2976 16.2978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1587 0.1650 ( 2311 PWs) bands (ev): -90.1070 -90.1070 -90.0936 -90.0936 -89.9421 -89.9421 -89.9305 -89.9305 2.5594 2.5594 5.0178 5.0178 5.9092 5.9093 6.9639 6.9640 11.0233 11.0234 13.1848 13.1849 13.8847 13.8848 16.4157 16.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1587 0.2474 ( 2323 PWs) bands (ev): -90.1026 -90.1026 -90.0978 -90.0978 -89.9384 -89.9384 -89.9343 -89.9343 3.2296 3.2296 4.1352 4.1352 6.0658 6.0658 6.5410 6.5410 11.5818 11.5818 12.2691 12.2692 14.6403 14.6404 15.6354 15.6355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2380-0.0000 ( 2321 PWs) bands (ev): -90.1108 -90.1108 -90.0900 -90.0900 -89.9452 -89.9452 -89.9272 -89.9272 2.5246 2.5246 4.5561 4.5562 6.8706 6.8707 7.7720 7.7722 9.5272 9.5272 13.1857 13.1861 14.3704 14.3710 16.2848 16.2848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2380 0.0825 ( 2309 PWs) bands (ev): -90.1097 -90.1097 -90.0910 -90.0910 -89.9443 -89.9443 -89.9281 -89.9281 2.6538 2.6539 4.6576 4.6577 6.7936 6.7937 7.0013 7.0014 10.2184 10.2185 12.9604 12.9607 13.7020 13.7023 16.6488 16.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2380 0.1650 ( 2316 PWs) bands (ev): -90.1067 -90.1067 -90.0938 -90.0938 -89.9419 -89.9419 -89.9307 -89.9307 3.0400 3.0400 4.8933 4.8933 5.8766 5.8767 6.5435 6.5436 11.0748 11.0749 12.3036 12.3037 13.3176 13.3177 15.6979 15.6980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2380 0.2474 ( 2323 PWs) bands (ev): -90.1025 -90.1025 -90.0979 -90.0979 -89.9384 -89.9384 -89.9344 -89.9344 3.6739 3.6739 4.5021 4.5021 5.6452 5.6452 6.1148 6.1148 11.4808 11.4808 11.7723 11.7724 13.7289 13.7290 14.6346 14.6347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3173-0.0000 ( 2304 PWs) bands (ev): -90.1106 -90.1106 -90.0902 -90.0902 -89.9450 -89.9450 -89.9273 -89.9273 2.8918 2.8918 4.1423 4.1424 6.9122 6.9124 7.5613 7.5615 9.8381 9.8381 12.6907 12.6911 14.2407 14.2414 16.1200 16.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3173 0.0825 ( 2302 PWs) bands (ev): -90.1095 -90.1095 -90.0911 -90.0911 -89.9442 -89.9442 -89.9283 -89.9283 3.0140 3.0141 4.2601 4.2602 6.7869 6.7871 6.9773 6.9774 10.3426 10.3427 12.4451 12.4454 13.7027 13.7030 16.4490 16.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3173 0.1650 ( 2314 PWs) bands (ev): -90.1066 -90.1066 -90.0939 -90.0939 -89.9418 -89.9418 -89.9308 -89.9308 3.3789 3.3789 4.5844 4.5844 5.9399 5.9399 6.4340 6.4341 11.1046 11.1047 11.9508 11.9509 13.2277 13.2277 15.2693 15.2694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3173 0.2474 ( 2320 PWs) bands (ev): -90.1025 -90.1025 -90.0979 -90.0979 -89.9384 -89.9384 -89.9344 -89.9344 3.9738 3.9738 4.6898 4.6899 5.3632 5.3633 5.8765 5.8766 11.5054 11.5055 11.6460 11.6461 13.3986 13.3986 14.1942 14.1943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 ( 2336 PWs) bands (ev): -90.0983 -90.0983 -90.0983 -90.0983 -89.9367 -89.9367 -89.9367 -89.9367 3.1891 3.1891 3.1891 3.1891 8.0744 8.0744 8.0745 8.0745 12.7924 12.7924 12.7927 12.7927 13.8512 13.8512 13.8516 13.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0825 ( 2306 PWs) bands (ev): -90.0981 -90.0981 -90.0981 -90.0981 -89.9368 -89.9368 -89.9368 -89.9368 3.3150 3.3150 3.3150 3.3150 7.5543 7.5543 7.5544 7.5544 12.9726 12.9726 12.9728 12.9728 14.5413 14.5413 14.5419 14.5419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1650 ( 2312 PWs) bands (ev): -90.0978 -90.0978 -90.0978 -90.0978 -89.9371 -89.9371 -89.9371 -89.9371 3.6839 3.6839 3.6840 3.6840 6.5078 6.5078 6.5079 6.5079 13.4901 13.4901 13.4902 13.4902 15.8485 15.8485 15.8493 15.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2474 ( 2324 PWs) bands (ev): -90.0975 -90.0975 -90.0975 -90.0975 -89.9374 -89.9374 -89.9374 -89.9374 4.2174 4.2174 4.2174 4.2174 5.5476 5.5476 5.5477 5.5477 14.1919 14.1919 14.1920 14.1920 15.9816 15.9816 15.9820 15.9820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793 0.0000 ( 2328 PWs) bands (ev): -90.0983 -90.0983 -90.0983 -90.0983 -89.9367 -89.9367 -89.9367 -89.9367 3.2791 3.2791 3.2792 3.2792 7.9688 7.9688 7.9691 7.9691 11.9637 11.9637 11.9644 11.9644 14.9043 14.9043 14.9047 14.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793 0.0825 ( 2326 PWs) bands (ev): -90.0981 -90.0981 -90.0981 -90.0981 -89.9368 -89.9368 -89.9368 -89.9368 3.4031 3.4031 3.4031 3.4031 7.4888 7.4888 7.4890 7.4890 12.2377 12.2377 12.2381 12.2381 15.3726 15.3726 15.3731 15.3731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793 0.1650 ( 2318 PWs) bands (ev): -90.0978 -90.0978 -90.0978 -90.0978 -89.9371 -89.9371 -89.9371 -89.9371 3.7662 3.7662 3.7662 3.7662 6.5013 6.5013 6.5014 6.5014 12.8658 12.8658 12.8660 12.8660 15.8209 15.8209 15.8215 15.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793 0.2474 ( 2318 PWs) bands (ev): -90.0975 -90.0975 -90.0975 -90.0975 -89.9374 -89.9374 -89.9374 -89.9374 4.2910 4.2910 4.2910 4.2910 5.5769 5.5769 5.5770 5.5770 13.6708 13.6708 13.6709 13.6709 15.0565 15.0565 15.0568 15.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587 0.0000 ( 2320 PWs) bands (ev): -90.0982 -90.0982 -90.0982 -90.0982 -89.9367 -89.9367 -89.9367 -89.9367 3.5302 3.5302 3.5303 3.5303 7.5671 7.5671 7.5675 7.5675 11.4041 11.4041 11.4048 11.4048 16.0344 16.0344 16.0349 16.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587 0.0825 ( 2318 PWs) bands (ev): -90.0981 -90.0981 -90.0981 -90.0981 -89.9368 -89.9368 -89.9368 -89.9368 3.6482 3.6482 3.6482 3.6482 7.2252 7.2252 7.2255 7.2255 11.5602 11.5602 11.5607 11.5607 15.7693 15.7694 15.7698 15.7699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587 0.1650 ( 2316 PWs) bands (ev): -90.0978 -90.0978 -90.0978 -90.0978 -89.9371 -89.9371 -89.9371 -89.9371 3.9921 3.9921 3.9922 3.9922 6.4425 6.4425 6.4426 6.4426 12.0149 12.0149 12.0152 12.0152 14.8150 14.8150 14.8153 14.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1587 0.2474 ( 2322 PWs) bands (ev): -90.0975 -90.0975 -90.0975 -90.0975 -89.9374 -89.9374 -89.9374 -89.9374 4.4859 4.4859 4.4859 4.4859 5.6439 5.6439 5.6439 5.6439 12.7369 12.7369 12.7371 12.7371 13.7255 13.7255 13.7257 13.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.0000 ( 2326 PWs) bands (ev): -90.0982 -90.0982 -90.0982 -90.0982 -89.9367 -89.9367 -89.9367 -89.9367 3.8586 3.8586 3.8587 3.8587 6.9749 6.9749 6.9752 6.9752 11.4789 11.4789 11.4794 11.4794 15.9086 15.9086 15.9091 15.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.0825 ( 2306 PWs) bands (ev): -90.0981 -90.0981 -90.0981 -90.0981 -89.9368 -89.9368 -89.9368 -89.9368 3.9670 3.9670 3.9670 3.9670 6.7880 6.7880 6.7882 6.7882 11.4702 11.4702 11.4706 11.4706 14.9277 14.9277 14.9281 14.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.1650 ( 2312 PWs) bands (ev): -90.0978 -90.0978 -90.0978 -90.0978 -89.9371 -89.9371 -89.9371 -89.9371 4.2792 4.2792 4.2793 4.2793 6.2890 6.2890 6.2892 6.2892 11.5966 11.5966 11.5968 11.5968 13.7582 13.7582 13.7585 13.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2380 0.2474 ( 2310 PWs) bands (ev): -90.0975 -90.0975 -90.0975 -90.0975 -89.9374 -89.9374 -89.9374 -89.9374 4.7153 4.7153 4.7154 4.7154 5.6979 5.6979 5.6980 5.6980 12.0185 12.0185 12.0186 12.0186 12.7762 12.7762 12.7764 12.7764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3173 0.0000 ( 2312 PWs) bands (ev): -90.0982 -90.0982 -90.0982 -90.0982 -89.9367 -89.9367 -89.9367 -89.9367 4.0364 4.0364 4.0365 4.0365 6.6715 6.6715 6.6717 6.6717 11.6519 11.6519 11.6520 11.6520 15.3450 15.3450 15.3454 15.3454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3173 0.0825 ( 2308 PWs) bands (ev): -90.0981 -90.0981 -90.0981 -90.0981 -89.9368 -89.9368 -89.9368 -89.9368 4.1386 4.1386 4.1387 4.1387 6.5442 6.5442 6.5444 6.5444 11.5791 11.5791 11.5791 11.5791 14.4335 14.4335 14.4338 14.4338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3173 0.1650 ( 2316 PWs) bands (ev): -90.0978 -90.0978 -90.0978 -90.0978 -89.9371 -89.9371 -89.9371 -89.9371 4.4301 4.4301 4.4302 4.4302 6.1802 6.1802 6.1803 6.1803 11.5394 11.5394 11.5396 11.5396 13.2978 13.2978 13.2981 13.2981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3173 0.2474 ( 2308 PWs) bands (ev): -90.0975 -90.0975 -90.0975 -90.0975 -89.9374 -89.9374 -89.9374 -89.9374 4.8259 4.8259 4.8260 4.8260 5.7120 5.7120 5.7121 5.7121 11.7588 11.7588 11.7590 11.7590 12.4307 12.4307 12.4310 12.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3583 ev ! total energy = -117.38746731 Ry Harris-Foulkes estimate = -117.38746731 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.49258672 Ry hartree contribution = 25.60850667 Ry xc contribution = -23.45917819 Ry ewald contribution = -48.04417229 Ry smearing contrib. (-TS) = -0.00003677 Ry convergence has been achieved in 6 iterations Writing output data file Be.save init_run : 6.56s CPU 3.50s WALL ( 1 calls) electrons : 87.98s CPU 46.28s WALL ( 1 calls) Called by init_run: wfcinit : 6.11s CPU 3.22s WALL ( 1 calls) potinit : 0.30s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 76.19s CPU 40.07s WALL ( 6 calls) sum_band : 11.36s CPU 5.98s WALL ( 6 calls) v_of_rho : 0.28s CPU 0.14s WALL ( 7 calls) v_h : 0.06s CPU 0.02s WALL ( 7 calls) v_xc : 0.22s CPU 0.12s WALL ( 7 calls) newd : 0.12s CPU 0.05s WALL ( 7 calls) mix_rho : 0.08s CPU 0.03s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.08s WALL ( 1820 calls) cegterg : 75.20s CPU 39.55s WALL ( 840 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.40s WALL ( 840 calls) addusdens : 0.06s CPU 0.04s WALL ( 6 calls) Called by *egterg: h_psi : 52.80s CPU 28.12s WALL ( 3416 calls) s_psi : 0.89s CPU 0.48s WALL ( 3416 calls) g_psi : 0.06s CPU 0.03s WALL ( 2436 calls) cdiaghg : 22.72s CPU 11.65s WALL ( 3276 calls) cegterg:over : 1.46s CPU 0.76s WALL ( 2436 calls) cegterg:upda : 1.23s CPU 0.65s WALL ( 2436 calls) cegterg:last : 0.51s CPU 0.24s WALL ( 846 calls) cdiaghg:chol : 1.13s CPU 0.59s WALL ( 3276 calls) cdiaghg:inve : 0.20s CPU 0.13s WALL ( 3276 calls) cdiaghg:para : 1.42s CPU 0.76s WALL ( 6552 calls) Called by h_psi: h_psi:vloc : 50.27s CPU 26.77s WALL ( 3416 calls) h_psi:vnl : 2.48s CPU 1.33s WALL ( 3416 calls) add_vuspsi : 1.16s CPU 0.63s WALL ( 3416 calls) General routines calbec : 1.68s CPU 0.90s WALL ( 4256 calls) fft : 0.21s CPU 0.11s WALL ( 200 calls) ffts : 0.02s CPU 0.02s WALL ( 52 calls) fftw : 56.76s CPU 30.15s WALL ( 282040 calls) interpolate : 0.05s CPU 0.04s WALL ( 52 calls) Parallel routines fft_scatter : 26.92s CPU 14.36s WALL ( 282292 calls) PWSCF : 1m37.66s CPU 0m56.84s WALL This run was terminated on: 13:47:53 13Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=