Program PWSCF v.5.4.0 starts on 10Feb2017 at 23:18:22 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7878229 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8660055 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7878229 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8660055 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 3.8 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.4 total cpu time spent up to now is 18.7 secs total energy = -117.66253286 Ry Harris-Foulkes estimate = -117.67601297 Ry estimated scf accuracy < 0.03024415 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.7 total cpu time spent up to now is 24.4 secs total energy = -117.66487520 Ry Harris-Foulkes estimate = -117.66504834 Ry estimated scf accuracy < 0.00060746 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 4.1 total cpu time spent up to now is 34.3 secs total energy = -117.66509306 Ry Harris-Foulkes estimate = -117.66509408 Ry estimated scf accuracy < 0.00001200 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 40.2 secs total energy = -117.66509405 Ry Harris-Foulkes estimate = -117.66509398 Ry estimated scf accuracy < 0.00000029 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 2.1 total cpu time spent up to now is 46.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2281 PWs) bands (ev): -89.8762 -89.8762 -89.8167 -89.8167 -89.8087 -89.8087 -89.7862 -89.7862 -2.0835 -2.0835 3.9103 3.9103 5.8981 5.8981 7.3510 7.3510 8.4111 8.4111 16.1189 16.1189 17.0141 17.0141 17.0516 17.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0825 ( 2285 PWs) bands (ev): -89.8741 -89.8741 -89.8242 -89.8242 -89.8031 -89.8031 -89.7865 -89.7865 -1.9312 -1.9312 3.1120 3.1120 5.7327 5.7327 8.2734 8.2734 8.6917 8.6917 14.8814 14.8815 16.5579 16.5579 18.5720 18.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1650 ( 2306 PWs) bands (ev): -89.8681 -89.8681 -89.8357 -89.8357 -89.7967 -89.7967 -89.7874 -89.7874 -1.4740 -1.4740 1.6723 1.6723 6.0006 6.0006 7.8605 7.8605 10.8214 10.8214 13.7756 13.7756 16.1047 16.1048 19.9073 19.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474 ( 2302 PWs) bands (ev): -89.8590 -89.8590 -89.8477 -89.8477 -89.7921 -89.7921 -89.7891 -89.7891 -0.7125 -0.7125 0.3469 0.3469 6.5565 6.5565 7.2346 7.2346 12.4267 12.4267 13.1188 13.1189 16.7993 16.7993 18.7973 18.7973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8740 -89.8740 -89.8192 -89.8192 -89.8078 -89.8078 -89.7868 -89.7868 -1.9429 -1.9429 3.9291 3.9291 4.9088 4.9088 7.3108 7.3108 9.4783 9.4783 14.2964 14.2964 16.8491 16.8491 19.1604 19.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0793 0.0825 ( 2300 PWs) bands (ev): -89.8721 -89.8721 -89.8252 -89.8252 -89.8035 -89.8035 -89.7872 -89.7872 -1.7905 -1.7905 3.2409 3.2409 4.7592 4.7592 7.8977 7.8977 9.7856 9.7856 14.1576 14.1576 17.2855 17.2855 18.6869 18.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8663 -89.8663 -89.8357 -89.8357 -89.7977 -89.7977 -89.7881 -89.7881 -1.3332 -1.3332 1.8135 1.8135 5.0894 5.0894 7.5001 7.5001 11.5362 11.5362 14.1453 14.1453 16.8534 16.8534 19.4545 19.4547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8576 -89.8576 -89.8470 -89.8470 -89.7932 -89.7932 -89.7900 -89.7900 -0.5713 -0.5713 0.4882 0.4882 5.7394 5.7394 6.5965 6.5965 13.3328 13.3328 14.1329 14.1330 17.0254 17.0254 18.8025 18.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8679 -89.8679 -89.8262 -89.8262 -89.8050 -89.8050 -89.7888 -89.7888 -1.5204 -1.5204 2.9055 2.9056 4.6704 4.6704 7.1392 7.1392 10.6962 10.6962 12.5860 12.5860 17.2819 17.2819 21.2070 21.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8662 -89.8662 -89.8293 -89.8293 -89.8031 -89.8031 -89.7892 -89.7892 -1.3679 -1.3679 3.0373 3.0373 3.7614 3.7614 7.2290 7.2290 10.9603 10.9603 13.5837 13.5837 17.5075 17.5075 20.7812 20.7813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 ( 2303 PWs) bands (ev): -89.8614 -89.8614 -89.8366 -89.8366 -89.7995 -89.7995 -89.7905 -89.7905 -0.9101 -0.9101 2.2349 2.2349 3.5268 3.5268 6.3722 6.3722 12.7870 12.7870 15.1496 15.1496 17.9751 17.9751 19.6813 19.6814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8540 -89.8540 -89.8453 -89.8453 -89.7958 -89.7958 -89.7927 -89.7927 -0.1478 -0.1478 0.9119 0.9119 4.2470 4.2470 5.2311 5.2311 15.1531 15.1531 16.2439 16.2439 17.7774 17.7775 18.9145 18.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8587 -89.8587 -89.8362 -89.8362 -89.8009 -89.8009 -89.7920 -89.7920 -0.8151 -0.8151 1.4310 1.4310 5.2643 5.2643 6.7142 6.7142 11.0742 11.0742 11.5301 11.5301 19.1538 19.1538 22.0097 22.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0825 ( 2319 PWs) bands (ev): -89.8575 -89.8575 -89.8372 -89.8372 -89.8007 -89.8007 -89.7925 -89.7925 -0.6624 -0.6624 1.5826 1.5826 4.3834 4.3834 6.2755 6.2755 11.6121 11.6121 12.9684 12.9684 19.2350 19.2350 22.1726 22.1727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8542 -89.8542 -89.8399 -89.8399 -89.7998 -89.7998 -89.7940 -89.7940 -0.2045 -0.2045 2.0365 2.0365 2.9358 2.9358 5.0691 5.0691 13.7419 13.7420 15.3784 15.3784 19.3827 19.3828 21.8233 21.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8494 -89.8494 -89.8443 -89.8443 -89.7982 -89.7982 -89.7960 -89.7960 0.5575 0.5575 1.6153 1.6153 2.7880 2.7880 3.8199 3.8199 16.4529 16.4529 17.8522 17.8522 18.9868 18.9868 20.3564 20.3565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8476 -89.8476 -89.8476 -89.8476 -89.7963 -89.7963 -89.7963 -89.7963 0.1722 0.1722 0.1722 0.1722 6.0223 6.0223 6.0223 6.0223 11.1388 11.1388 11.1388 11.1388 21.7807 21.7808 21.7809 21.7809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0825 ( 2326 PWs) bands (ev): -89.8472 -89.8472 -89.8472 -89.8472 -89.7967 -89.7967 -89.7967 -89.7967 0.3246 0.3246 0.3246 0.3246 5.2660 5.2660 5.2660 5.2660 12.2392 12.2392 12.2393 12.2393 21.8316 21.8316 21.8318 21.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8463 -89.8463 -89.8463 -89.8463 -89.7976 -89.7976 -89.7976 -89.7976 0.7817 0.7817 0.7817 0.7817 3.8904 3.8904 3.8904 3.8904 14.6119 14.6119 14.6119 14.6119 21.9271 21.9271 21.9272 21.9272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8456 -89.8456 -89.8456 -89.8456 -89.7984 -89.7984 -89.7984 -89.7984 1.5404 1.5404 1.5404 1.5404 2.5930 2.5930 2.5930 2.5930 17.2913 17.2913 17.2913 17.2913 21.5388 21.5388 21.5389 21.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8746 -89.8746 -89.8166 -89.8166 -89.8077 -89.8077 -89.7858 -89.7858 -1.9288 -1.9288 4.1077 4.1077 6.1100 6.1100 7.4878 7.4878 8.5753 8.5754 16.2624 16.2624 17.0126 17.0131 17.1023 17.1028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.0000 0.0825 ( 2294 PWs) bands (ev): -89.8726 -89.8726 -89.8236 -89.8236 -89.8024 -89.8024 -89.7860 -89.7860 -1.7761 -1.7761 3.2942 3.2942 5.9375 5.9375 8.4442 8.4442 8.8532 8.8532 14.9569 14.9570 16.2343 16.2344 18.3943 18.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0833-0.0000 0.1650 ( 2308 PWs) bands (ev): -89.8667 -89.8667 -89.8349 -89.8349 -89.7962 -89.7962 -89.7869 -89.7869 -1.3177 -1.3177 1.8414 1.8414 6.2089 6.2089 8.0483 8.0483 10.9813 10.9813 13.8084 13.8084 15.7873 15.7873 19.5267 19.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474 ( 2313 PWs) bands (ev): -89.8577 -89.8577 -89.8467 -89.8467 -89.7916 -89.7916 -89.7886 -89.7886 -0.5539 -0.5539 0.5092 0.5092 6.7658 6.7658 7.4378 7.4378 12.4957 12.4957 13.1265 13.1266 16.6675 16.6676 18.8333 18.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8725 -89.8725 -89.8190 -89.8190 -89.8068 -89.8068 -89.7863 -89.7863 -1.7880 -1.7880 4.1188 4.1188 5.1078 5.1078 7.4526 7.4526 9.6609 9.6609 14.4204 14.4205 16.4584 16.4585 18.3851 18.3852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8706 -89.8706 -89.8247 -89.8247 -89.8027 -89.8027 -89.7867 -89.7867 -1.6353 -1.6353 3.4222 3.4222 4.9464 4.9464 8.0726 8.0726 9.9598 9.9598 14.2047 14.2047 17.2505 17.2506 17.5837 17.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8650 -89.8650 -89.8350 -89.8350 -89.7971 -89.7971 -89.7877 -89.7877 -1.1767 -1.1767 1.9825 1.9825 5.2766 5.2766 7.6891 7.6891 11.7098 11.7098 14.1535 14.1536 16.6138 16.6139 18.7818 18.7819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8564 -89.8564 -89.8460 -89.8460 -89.7926 -89.7926 -89.7896 -89.7896 -0.4127 -0.4127 0.6506 0.6506 5.9279 5.9279 6.7859 6.7859 13.4319 13.4319 14.1606 14.1606 16.8903 16.8903 18.8024 18.8026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8666 -89.8666 -89.8258 -89.8258 -89.8041 -89.8041 -89.7882 -89.7882 -1.3651 -1.3651 3.0727 3.0727 4.8803 4.8803 7.2981 7.2981 10.8403 10.8403 12.6858 12.6858 16.8755 16.8755 19.5249 19.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8649 -89.8649 -89.8288 -89.8288 -89.8023 -89.8023 -89.7887 -89.7887 -1.2122 -1.2122 3.2030 3.2030 3.9505 3.9505 7.4111 7.4111 11.0883 11.0883 13.7013 13.7013 17.1355 17.1356 19.2863 19.2864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 ( 2298 PWs) bands (ev): -89.8601 -89.8601 -89.8359 -89.8359 -89.7987 -89.7987 -89.7899 -89.7899 -0.7534 -0.7534 2.4032 2.4032 3.6982 3.6982 6.5497 6.5497 12.9400 12.9401 15.2249 15.2249 17.9137 17.9137 18.6560 18.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8530 -89.8530 -89.8444 -89.8444 -89.7951 -89.7951 -89.7921 -89.7921 0.0109 0.0109 1.0742 1.0742 4.4179 4.4179 5.4037 5.4037 15.3215 15.3215 16.2505 16.2505 17.7646 17.7647 18.7140 18.7142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8575 -89.8575 -89.8356 -89.8356 -89.8001 -89.8001 -89.7914 -89.7914 -0.6588 -0.6588 1.5923 1.5923 5.4746 5.4746 6.9002 6.9002 11.1391 11.1391 11.5919 11.5919 18.8173 18.8174 20.6262 20.6263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0825 ( 2309 PWs) bands (ev): -89.8564 -89.8564 -89.8365 -89.8365 -89.7999 -89.7999 -89.7919 -89.7919 -0.5059 -0.5059 1.7439 1.7439 4.5702 4.5702 6.4608 6.4608 11.6828 11.6828 13.0511 13.0511 18.9150 18.9151 20.6452 20.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8531 -89.8531 -89.8392 -89.8392 -89.7990 -89.7990 -89.7934 -89.7934 -0.0471 -0.0471 2.1980 2.1980 3.1063 3.1063 5.2407 5.2407 13.8386 13.8386 15.4744 15.4744 19.1435 19.1436 20.5850 20.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8484 -89.8484 -89.8435 -89.8435 -89.7974 -89.7974 -89.7954 -89.7954 0.7167 0.7167 1.7780 1.7780 2.9511 2.9511 3.9852 3.9852 16.5703 16.5704 17.9452 17.9453 18.9921 18.9921 20.0552 20.0553 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 = 0.0833-0.3173 0.0000 ( 2318 PWs) bands (ev): -89.8467 -89.8467 -89.8467 -89.8467 -89.7956 -89.7956 -89.7956 -89.7956 0.3302 0.3302 0.3302 0.3302 6.2275 6.2275 6.2275 6.2275 11.1787 11.1787 11.1788 11.1788 21.2047 21.2047 21.2051 21.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0825 ( 2316 PWs) bands (ev): -89.8463 -89.8463 -89.8463 -89.8463 -89.7960 -89.7960 -89.7960 -89.7960 0.4829 0.4829 0.4829 0.4829 5.4523 5.4523 5.4524 5.4524 12.2971 12.2971 12.2972 12.2972 21.2769 21.2769 21.2773 21.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8455 -89.8455 -89.8455 -89.8455 -89.7969 -89.7969 -89.7969 -89.7969 0.9407 0.9407 0.9407 0.9407 4.0603 4.0603 4.0603 4.0603 14.6834 14.6834 14.6834 14.6834 21.4172 21.4172 21.4177 21.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8447 -89.8447 -89.8447 -89.8447 -89.7976 -89.7976 -89.7976 -89.7976 1.7012 1.7012 1.7012 1.7012 2.7554 2.7554 2.7555 2.7555 17.3659 17.3659 17.3660 17.3660 21.3527 21.3527 21.3531 21.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8703 -89.8703 -89.8164 -89.8164 -89.8049 -89.8049 -89.7844 -89.7844 -1.4639 -1.4639 4.6935 4.6935 6.7436 6.7436 7.8882 7.8882 9.0525 9.0525 14.1877 14.1877 16.6912 16.6912 16.9121 16.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000 0.0825 ( 2302 PWs) bands (ev): -89.8683 -89.8683 -89.8224 -89.8224 -89.8006 -89.8006 -89.7847 -89.7847 -1.3103 -1.3103 3.8337 3.8337 6.5473 6.5473 8.9388 8.9388 9.3306 9.3307 14.1057 14.1057 15.1589 15.1590 17.5157 17.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1650 ( 2318 PWs) bands (ev): -89.8628 -89.8628 -89.8328 -89.8328 -89.7948 -89.7948 -89.7856 -89.7856 -0.8489 -0.8489 2.3438 2.3438 6.8310 6.8310 8.5945 8.5946 11.3965 11.3966 13.8175 13.8177 14.3703 14.3705 18.0737 18.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474 ( 2314 PWs) bands (ev): -89.8543 -89.8543 -89.8439 -89.8439 -89.7904 -89.7904 -89.7874 -89.7874 -0.0794 -0.0794 0.9937 0.9937 7.3905 7.3905 8.0382 8.0382 12.4755 12.4756 12.9996 12.9997 16.1004 16.1005 18.4048 18.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8683 -89.8683 -89.8186 -89.8186 -89.8040 -89.8040 -89.7850 -89.7850 -1.3230 -1.3230 4.6781 4.6781 5.7018 5.7018 7.8650 7.8650 10.1891 10.1891 14.2220 14.2221 14.7976 14.7978 17.3246 17.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8665 -89.8665 -89.8235 -89.8235 -89.8007 -89.8007 -89.7853 -89.7853 -1.1693 -1.1693 3.9581 3.9581 5.5003 5.5003 8.5828 8.5828 10.4675 10.4675 13.8825 13.8825 15.2780 15.2781 17.2729 17.2729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8612 -89.8612 -89.8329 -89.8329 -89.7955 -89.7955 -89.7864 -89.7864 -0.7079 -0.7079 2.4842 2.4842 5.8287 5.8287 8.2360 8.2360 12.2008 12.2009 13.9481 13.9482 15.2225 15.2226 17.8326 17.8327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474 ( 2313 PWs) bands (ev): -89.8531 -89.8531 -89.8433 -89.8433 -89.7913 -89.7913 -89.7883 -89.7883 0.0616 0.0616 1.1346 1.1346 6.4811 6.4811 7.3376 7.3376 13.4865 13.4866 14.0793 14.0794 16.2376 16.2377 18.4064 18.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8627 -89.8627 -89.8249 -89.8249 -89.8015 -89.8015 -89.7868 -89.7868 -0.8992 -0.8992 3.5666 3.5666 5.5075 5.5075 7.7557 7.7557 11.1523 11.1523 12.9762 12.9763 15.1836 15.1836 18.2120 18.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8612 -89.8612 -89.8275 -89.8275 -89.8000 -89.8000 -89.7872 -89.7872 -0.7456 -0.7456 3.6914 3.6914 4.5111 4.5111 7.9396 7.9396 11.3853 11.3853 14.0433 14.0434 15.3348 15.3349 18.0975 18.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 ( 2307 PWs) bands (ev): -89.8567 -89.8567 -89.8340 -89.8340 -89.7968 -89.7968 -89.7885 -89.7885 -0.2843 -0.2843 2.9011 2.9011 4.2045 4.2045 7.0601 7.0601 13.3405 13.3405 15.2933 15.2933 16.1235 16.1236 17.8942 17.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8500 -89.8500 -89.8420 -89.8420 -89.7934 -89.7934 -89.7906 -89.7906 0.4849 0.4849 1.5571 1.5571 4.9190 4.9190 5.9048 5.9048 15.6701 15.6701 15.9515 15.9517 16.8397 16.8398 18.3850 18.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8543 -89.8543 -89.8339 -89.8339 -89.7979 -89.7979 -89.7899 -89.7899 -0.1911 -0.1911 2.0713 2.0713 6.1034 6.1034 7.4408 7.4408 11.1928 11.1928 11.7445 11.7445 17.1538 17.1539 19.3650 19.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8532 -89.8532 -89.8347 -89.8347 -89.7977 -89.7977 -89.7903 -89.7903 -0.0377 -0.0377 2.2227 2.2227 5.1214 5.1214 6.9992 6.9992 11.8038 11.8038 13.1930 13.1930 17.2722 17.2723 19.3481 19.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8502 -89.8502 -89.8373 -89.8373 -89.7969 -89.7969 -89.7916 -89.7916 0.4230 0.4230 2.6747 2.6747 3.6119 3.6119 5.7389 5.7389 14.0231 14.0231 15.5462 15.5462 17.6305 17.6306 19.2054 19.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8459 -89.8459 -89.8412 -89.8412 -89.7954 -89.7954 -89.7935 -89.7935 1.1906 1.1906 2.2590 2.2590 3.4334 3.4334 4.4696 4.4696 16.7199 16.7200 17.5542 17.5543 18.4159 18.4163 18.9493 18.9497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8442 -89.8442 -89.8442 -89.8442 -89.7938 -89.7938 -89.7938 -89.7938 0.8017 0.8017 0.8017 0.8017 6.8363 6.8363 6.8364 6.8364 11.2151 11.2151 11.2153 11.2153 18.8068 18.8068 18.8071 18.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0825 ( 2308 PWs) bands (ev): -89.8439 -89.8439 -89.8439 -89.8439 -89.7941 -89.7941 -89.7941 -89.7941 0.9546 0.9546 0.9546 0.9546 5.9983 5.9983 5.9984 5.9984 12.3801 12.3801 12.3803 12.3803 18.9209 18.9209 18.9211 18.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8431 -89.8431 -89.8431 -89.8431 -89.7949 -89.7949 -89.7949 -89.7949 1.4133 1.4133 1.4133 1.4133 4.5591 4.5591 4.5591 4.5591 14.7538 14.7538 14.7540 14.7540 19.2378 19.2378 19.2382 19.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8425 -89.8425 -89.8425 -89.8425 -89.7955 -89.7955 -89.7955 -89.7955 2.1763 2.1763 2.1763 2.1763 3.2367 3.2367 3.2368 3.2368 17.2893 17.2893 17.2895 17.2895 19.6488 19.6488 19.6496 19.6496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8640 -89.8640 -89.8165 -89.8165 -89.8009 -89.8009 -89.7827 -89.7827 -0.6879 -0.6879 5.6336 5.6336 7.7862 7.7862 8.5207 8.5207 9.7826 9.7827 11.2104 11.2104 16.6444 16.6447 16.9622 16.9622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8623 -89.8623 -89.8211 -89.8211 -89.7978 -89.7978 -89.7830 -89.7830 -0.5333 -0.5333 4.7011 4.7011 7.5398 7.5399 9.6786 9.6787 10.0789 10.0791 11.3229 11.3229 15.2681 15.2682 17.4175 17.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.1650 ( 2314 PWs) bands (ev): -89.8572 -89.8572 -89.8301 -89.8301 -89.7928 -89.7928 -89.7840 -89.7840 -0.0687 -0.0687 3.1618 3.1618 7.8561 7.8561 9.4106 9.4106 11.0901 11.0902 12.9338 12.9340 13.6649 13.6651 17.5395 17.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2125 0.2119 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): -89.8495 -89.8495 -89.8401 -89.8401 -89.7887 -89.7887 -89.7858 -89.7858 0.7068 0.7068 1.7906 1.7906 8.4150 8.4150 8.9800 8.9800 11.4824 11.4825 12.2727 12.2727 15.7394 15.7395 17.4451 17.4454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0793-0.0000 ( 2304 PWs) bands (ev): -89.8623 -89.8623 -89.8184 -89.8184 -89.8001 -89.8001 -89.7833 -89.7833 -0.5471 -0.5471 5.5614 5.5614 6.6798 6.6799 8.5044 8.5044 10.7279 10.7279 11.7308 11.7309 15.3249 15.3251 16.8936 16.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8606 -89.8606 -89.8222 -89.8222 -89.7977 -89.7977 -89.7836 -89.7836 -0.3926 -0.3926 4.8157 4.8157 6.3880 6.3880 9.3441 9.3441 11.0567 11.0567 11.8072 11.8073 15.0506 15.0508 16.9613 16.9615 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 0.9727 0.9727 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): -89.8558 -89.8558 -89.8304 -89.8304 -89.7933 -89.7933 -89.7847 -89.7847 0.0716 0.0716 3.2991 3.2991 6.7031 6.7031 9.0008 9.0008 12.0309 12.0310 13.1811 13.1813 14.2204 14.2205 17.3787 17.3791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474 ( 2312 PWs) bands (ev): -89.8485 -89.8485 -89.8396 -89.8396 -89.7894 -89.7894 -89.7865 -89.7865 0.8466 0.8466 1.9296 1.9296 7.3395 7.3395 8.1568 8.1568 12.4992 12.4993 13.2203 13.2203 15.9898 15.9900 17.6739 17.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8573 -89.8573 -89.8238 -89.8238 -89.7980 -89.7980 -89.7850 -89.7850 -0.1239 -0.1239 4.3568 4.3568 6.5435 6.5435 8.4367 8.4367 10.7231 10.7232 13.4190 13.4192 13.8678 13.8681 17.4116 17.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8559 -89.8559 -89.8260 -89.8260 -89.7968 -89.7968 -89.7854 -89.7854 0.0302 0.0302 4.4682 4.4682 5.4183 5.4183 8.7014 8.7015 11.2212 11.2213 13.5036 13.5036 14.6700 14.6701 17.1746 17.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 ( 2311 PWs) bands (ev): -89.8518 -89.8518 -89.8316 -89.8316 -89.7941 -89.7941 -89.7866 -89.7866 0.4932 0.4932 3.7014 3.7014 5.0157 5.0158 7.7840 7.7840 13.0184 13.0184 14.1986 14.1986 15.4749 15.4751 17.1750 17.1754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8458 -89.8458 -89.8386 -89.8386 -89.7911 -89.7911 -89.7885 -89.7885 1.2661 1.2661 2.3457 2.3457 5.7025 5.7025 6.6585 6.6585 13.9925 13.9926 14.7359 14.7360 16.6805 16.6807 18.1584 18.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8498 -89.8498 -89.8317 -89.8317 -89.7948 -89.7948 -89.7877 -89.7877 0.5838 0.5838 2.8504 2.8504 7.1418 7.1418 8.2505 8.2505 10.6592 10.6592 11.8757 11.8758 15.7097 15.7098 17.5300 17.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8488 -89.8488 -89.8325 -89.8325 -89.7946 -89.7946 -89.7882 -89.7882 0.7371 0.7371 2.9991 2.9991 5.9985 5.9985 7.7965 7.7965 11.5481 11.5481 12.9403 12.9404 16.0300 16.0302 17.5796 17.5801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8461 -89.8461 -89.8347 -89.8347 -89.7939 -89.7939 -89.7893 -89.7893 1.1976 1.1976 3.4375 3.4375 4.4284 4.4284 6.4885 6.4885 13.5684 13.5685 14.5667 14.5668 17.0638 17.0642 17.4004 17.4008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8423 -89.8423 -89.8382 -89.8382 -89.7926 -89.7926 -89.7910 -89.7910 1.9654 1.9654 3.0332 3.0332 4.2088 4.2088 5.2256 5.2256 15.0663 15.0664 15.8650 15.8652 17.0417 17.0419 18.2180 18.2182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8408 -89.8408 -89.8408 -89.8408 -89.7912 -89.7912 -89.7912 -89.7912 1.5772 1.5772 1.5772 1.5772 7.8104 7.8104 7.8106 7.8106 10.9454 10.9454 10.9458 10.9458 16.8263 16.8263 16.8266 16.8266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8405 -89.8405 -89.8405 -89.8405 -89.7915 -89.7915 -89.7915 -89.7915 1.7291 1.7291 1.7291 1.7291 6.8427 6.8427 6.8428 6.8428 12.1315 12.1315 12.1318 12.1318 17.0130 17.0130 17.0134 17.0134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8399 -89.8399 -89.8399 -89.8399 -89.7921 -89.7921 -89.7921 -89.7921 2.1845 2.1845 2.1845 2.1845 5.3415 5.3415 5.3415 5.3415 14.1509 14.1509 14.1511 14.1511 17.5174 17.5174 17.5179 17.5179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8394 -89.8394 -89.8394 -89.8394 -89.7927 -89.7927 -89.7927 -89.7927 2.9395 2.9395 2.9395 2.9395 4.0127 4.0127 4.0128 4.0128 15.8569 15.8569 15.8570 15.8570 17.4409 17.4409 17.4412 17.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8573 -89.8573 -89.8170 -89.8170 -89.7968 -89.7968 -89.7811 -89.7811 0.3992 0.3992 6.6524 6.6524 8.6570 8.6570 9.3240 9.3240 9.3977 9.3977 10.6052 10.6053 15.9104 15.9104 16.2450 16.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9936 0.4106 0.4103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.0825 ( 2326 PWs) bands (ev): -89.8558 -89.8558 -89.8204 -89.8204 -89.7946 -89.7946 -89.7815 -89.7815 0.5538 0.5538 5.7648 5.7648 8.4238 8.4238 9.1842 9.1842 10.4148 10.4150 11.2136 11.2138 15.0226 15.0229 16.1772 16.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 ( 2307 PWs) bands (ev): -89.8513 -89.8513 -89.8278 -89.8278 -89.7907 -89.7907 -89.7825 -89.7825 1.0181 1.0181 4.2405 4.2405 8.8491 8.8491 9.3146 9.3146 10.0442 10.0443 12.9655 12.9658 13.9031 13.9035 16.7681 16.7683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2474 ( 2316 PWs) bands (ev): -89.8445 -89.8445 -89.8363 -89.8363 -89.7870 -89.7870 -89.7843 -89.7843 1.7927 1.7927 2.8742 2.8742 9.3110 9.3111 9.6434 9.6435 10.0009 10.0010 11.3365 11.3366 16.3634 16.3638 17.3191 17.3194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 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): -89.8558 -89.8558 -89.8186 -89.8186 -89.7961 -89.7961 -89.7817 -89.7817 0.5383 0.5383 6.4943 6.4943 8.0101 8.0102 8.8736 8.8737 9.2818 9.2819 12.3031 12.3032 15.6770 15.6774 16.3790 16.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0793 0.0825 ( 2313 PWs) bands (ev): -89.8543 -89.8543 -89.8215 -89.8215 -89.7944 -89.7944 -89.7820 -89.7820 0.6926 0.6926 5.8473 5.8474 7.4554 7.4554 8.8726 8.8726 10.6071 10.6072 12.3741 12.3743 14.8913 14.8916 16.2324 16.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 ( 2313 PWs) bands (ev): -89.8501 -89.8501 -89.8281 -89.8281 -89.7909 -89.7909 -89.7831 -89.7831 1.1558 1.1558 4.3677 4.3677 7.6849 7.6849 8.8273 8.8274 11.0940 11.0941 13.0443 13.0445 14.2523 14.2526 16.9573 16.9578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8437 -89.8437 -89.8360 -89.8360 -89.7876 -89.7876 -89.7849 -89.7849 1.9284 1.9284 3.0070 3.0070 8.1893 8.1893 8.6266 8.6266 11.1879 11.1880 11.8571 11.8571 16.5938 16.5942 17.5863 17.5864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8515 -89.8515 -89.8231 -89.8231 -89.7943 -89.7943 -89.7832 -89.7832 0.9564 0.9564 5.3295 5.3295 7.9485 7.9485 8.8587 8.8589 9.1460 9.1462 13.9098 13.9101 14.4807 14.4811 16.1067 16.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8503 -89.8503 -89.8248 -89.8248 -89.7935 -89.7935 -89.7836 -89.7836 1.1094 1.1094 5.4070 5.4070 6.5992 6.5993 8.6756 8.6757 10.5537 10.5538 13.4308 13.4308 14.9942 14.9945 16.0482 16.0484 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 = 0.3333 0.1587 0.1650 ( 2313 PWs) bands (ev): -89.8467 -89.8467 -89.8294 -89.8294 -89.7913 -89.7913 -89.7847 -89.7847 1.5688 1.5688 4.7224 4.7224 6.0378 6.0379 8.1370 8.1370 11.5847 11.5848 13.7295 13.7297 14.5179 14.5182 16.9787 16.9790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8415 -89.8415 -89.8354 -89.8354 -89.7888 -89.7888 -89.7865 -89.7865 2.3346 2.3346 3.4017 3.4017 6.6046 6.6046 7.3690 7.3690 12.0805 12.0805 12.8167 12.8168 16.0445 16.0447 17.1854 17.1856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8451 -89.8451 -89.8297 -89.8297 -89.7917 -89.7917 -89.7857 -89.7857 1.6545 1.6545 3.8780 3.8780 8.5295 8.5295 8.9424 8.9426 9.1720 9.1722 11.9310 11.9310 15.7025 15.7028 16.1006 16.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8442 -89.8442 -89.8303 -89.8303 -89.7915 -89.7915 -89.7861 -89.7861 1.8052 1.8052 4.0164 4.0165 7.0609 7.0609 8.2944 8.2944 10.7205 10.7205 12.3351 12.3352 16.0053 16.0057 16.1728 16.1730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8419 -89.8419 -89.8322 -89.8322 -89.7909 -89.7909 -89.7871 -89.7871 2.2570 2.2570 4.4074 4.4074 5.4862 5.4862 7.2047 7.2047 11.9756 11.9756 13.4122 13.4123 15.1036 15.1037 16.7835 16.7837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8387 -89.8387 -89.8352 -89.8352 -89.7899 -89.7899 -89.7885 -89.7885 3.0079 3.0079 4.0358 4.0358 5.2012 5.2012 6.1048 6.1048 12.8586 12.8586 13.7678 13.7679 14.9458 14.9459 16.0817 16.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8374 -89.8374 -89.8374 -89.8374 -89.7887 -89.7887 -89.7887 -89.7887 2.6319 2.6319 2.6319 2.6319 8.7829 8.7829 8.7836 8.7836 10.2839 10.2839 10.2847 10.2847 16.0336 16.0336 16.0340 16.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0825 ( 2306 PWs) bands (ev): -89.8372 -89.8372 -89.8372 -89.8372 -89.7889 -89.7889 -89.7889 -89.7889 2.7786 2.7786 2.7786 2.7786 7.7103 7.7103 7.7106 7.7106 11.3096 11.3096 11.3100 11.3100 16.2561 16.2561 16.2565 16.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8367 -89.8367 -89.8367 -89.8367 -89.7894 -89.7894 -89.7894 -89.7894 3.2163 3.2163 3.2163 3.2163 6.2627 6.2627 6.2628 6.2628 12.6075 12.6075 12.6076 12.6076 16.0090 16.0090 16.0093 16.0093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8363 -89.8363 -89.8363 -89.8363 -89.7898 -89.7898 -89.7898 -89.7898 3.9260 3.9260 3.9261 3.9261 5.0138 5.0138 5.0138 5.0138 13.7225 13.7225 13.7226 13.7226 14.9697 14.9697 14.9698 14.9698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8519 -89.8519 -89.8179 -89.8179 -89.7936 -89.7936 -89.7801 -89.7801 1.7846 1.7846 5.5920 5.5920 9.1007 9.1007 10.1816 10.1817 11.0948 11.0949 11.1466 11.1467 13.7488 13.7488 16.0851 16.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.0000 0.0825 ( 2325 PWs) bands (ev): -89.8505 -89.8505 -89.8204 -89.8204 -89.7921 -89.7921 -89.7805 -89.7805 1.9365 1.9365 5.5938 5.5938 7.9032 7.9032 10.3400 10.3405 10.6725 10.6733 12.4639 12.4642 14.3573 14.3575 15.1959 15.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167-0.0000 0.1650 ( 2314 PWs) bands (ev): -89.8466 -89.8466 -89.8264 -89.8264 -89.7890 -89.7890 -89.7815 -89.7815 2.3903 2.3903 5.1839 5.1839 7.0884 7.0884 9.2797 9.2798 10.9757 10.9759 13.5909 13.5910 14.9189 14.9195 15.8011 15.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 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): -89.8408 -89.8408 -89.8337 -89.8337 -89.7858 -89.7858 -89.7833 -89.7833 3.1362 3.1362 4.1357 4.1357 7.4218 7.4218 8.2339 8.2339 11.5780 11.5780 12.4734 12.4735 16.6564 16.6569 17.4973 17.4980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8506 -89.8506 -89.8192 -89.8192 -89.7931 -89.7931 -89.7806 -89.7806 1.9193 1.9193 5.6392 5.6392 8.8289 8.8291 9.5992 9.5996 9.9675 9.9676 13.1074 13.1078 14.0690 14.0694 15.7804 15.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4167 0.0793 0.0825 ( 2320 PWs) bands (ev): -89.8493 -89.8493 -89.8214 -89.8214 -89.7918 -89.7918 -89.7810 -89.7810 2.0703 2.0703 5.6506 5.6506 7.9212 7.9213 8.9365 8.9365 11.3265 11.3268 12.7656 12.7659 14.6192 14.6195 15.4045 15.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8456 -89.8456 -89.8268 -89.8268 -89.7891 -89.7891 -89.7820 -89.7820 2.5211 2.5211 5.2814 5.2814 7.0642 7.0642 8.5851 8.5852 11.3620 11.3621 13.0870 13.0871 14.5668 14.5670 16.2805 16.2809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8401 -89.8401 -89.8334 -89.8334 -89.7862 -89.7862 -89.7838 -89.7838 3.2615 3.2615 4.2526 4.2526 7.3274 7.3274 7.9672 7.9673 11.5227 11.5228 12.1884 12.1884 15.6631 15.6632 16.6881 16.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8469 -89.8469 -89.8229 -89.8229 -89.7916 -89.7916 -89.7821 -89.7821 2.3218 2.3218 5.5948 5.5948 7.6776 7.6776 9.3246 9.3247 9.7355 9.7356 14.1391 14.1393 14.4275 14.4281 15.4104 15.4109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1587 0.0825 ( 2316 PWs) bands (ev): -89.8459 -89.8459 -89.8243 -89.8243 -89.7909 -89.7909 -89.7824 -89.7824 2.4696 2.4696 5.6489 5.6489 7.6309 7.6309 7.9498 7.9499 11.0660 11.0661 13.4144 13.4146 13.8343 13.8346 15.9058 15.9060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8428 -89.8428 -89.8280 -89.8280 -89.7892 -89.7892 -89.7835 -89.7835 2.9102 2.9102 5.4983 5.4983 6.8667 6.8667 7.5687 7.5687 11.7416 11.7417 12.5308 12.5308 13.3539 13.3540 16.2867 16.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8383 -89.8383 -89.8330 -89.8330 -89.7871 -89.7871 -89.7851 -89.7851 3.6318 3.6318 4.5887 4.5887 6.9461 6.9462 7.3151 7.3151 11.5795 11.5796 11.7748 11.7748 14.1795 14.1795 15.2647 15.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8414 -89.8414 -89.8284 -89.8284 -89.7894 -89.7894 -89.7842 -89.7842 2.9841 2.9841 4.9048 4.9048 7.4184 7.4185 8.5780 8.5780 10.3346 10.3346 12.5934 12.5935 15.3414 15.3418 16.0262 16.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8407 -89.8407 -89.8290 -89.8290 -89.7892 -89.7892 -89.7845 -89.7845 3.1258 3.1258 5.0152 5.0152 7.2942 7.2942 7.8666 7.8666 10.9033 10.9034 12.3174 12.3174 14.3311 14.3312 16.0926 16.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8387 -89.8387 -89.8306 -89.8306 -89.7887 -89.7887 -89.7854 -89.7854 3.5462 3.5462 5.2847 5.2847 6.5575 6.5575 7.1621 7.1621 11.4993 11.4994 12.1500 12.1500 13.0577 13.0577 15.1195 15.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8360 -89.8360 -89.8330 -89.8330 -89.7878 -89.7878 -89.7866 -89.7866 4.2254 4.2254 5.0635 5.0635 6.1735 6.1735 6.6571 6.6571 11.6193 11.6193 12.0764 12.0764 12.9327 12.9327 13.9376 13.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8349 -89.8349 -89.8349 -89.8349 -89.7868 -89.7868 -89.7868 -89.7868 3.8807 3.8807 3.8807 3.8807 7.8842 7.8842 7.8845 7.8845 11.2873 11.2873 11.2877 11.2877 16.1245 16.1245 16.1251 16.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8347 -89.8347 -89.8347 -89.8347 -89.7870 -89.7870 -89.7870 -89.7870 4.0118 4.0118 4.0118 4.0118 7.5859 7.5859 7.5861 7.5861 11.3144 11.3144 11.3147 11.3147 15.2548 15.2548 15.2551 15.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8343 -89.8343 -89.8343 -89.8343 -89.7874 -89.7874 -89.7874 -89.7874 4.3937 4.3937 4.3937 4.3937 6.8491 6.8491 6.8492 6.8492 11.5273 11.5273 11.5274 11.5274 13.9701 13.9701 13.9703 13.9703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8340 -89.8340 -89.8340 -89.8340 -89.7877 -89.7877 -89.7877 -89.7877 4.9558 4.9558 4.9558 4.9558 6.0250 6.0250 6.0250 6.0250 12.0358 12.0358 12.0359 12.0359 12.8669 12.8669 12.8670 12.8670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8498 -89.8498 -89.8184 -89.8184 -89.7924 -89.7924 -89.7798 -89.7798 3.0947 3.0947 4.0423 4.0423 10.3544 10.3544 10.7493 10.7493 11.1173 11.1173 12.1634 12.1634 12.5163 12.5163 14.8341 14.8341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0825 ( 2306 PWs) bands (ev): -89.8485 -89.8485 -89.8206 -89.8206 -89.7911 -89.7911 -89.7801 -89.7801 3.2472 3.2472 4.1467 4.1467 9.1258 9.1260 9.3715 9.3717 11.8139 11.8147 13.3941 13.3948 13.4563 13.4568 15.0174 15.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8260 0.8247 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): -89.8448 -89.8448 -89.8260 -89.8260 -89.7883 -89.7883 -89.7812 -89.7812 3.6877 3.6877 4.4281 4.4281 7.7565 7.7566 7.7739 7.7741 12.2466 12.2470 14.1886 14.1891 15.0048 15.0052 15.2957 15.2961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8393 -89.8393 -89.8327 -89.8327 -89.7854 -89.7854 -89.7829 -89.7829 4.3166 4.3166 4.6725 4.6726 6.6931 6.6932 6.8027 6.8028 12.7958 12.7960 13.5265 13.5267 15.7193 15.7195 16.6407 16.6409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8486 -89.8486 -89.8196 -89.8196 -89.7919 -89.7919 -89.7803 -89.7803 3.2293 3.2293 4.1338 4.1338 9.6412 9.6417 10.1514 10.1516 10.7814 10.7821 12.5984 12.5988 13.2748 13.2751 15.0466 15.0469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0793 0.0825 ( 2326 PWs) bands (ev): -89.8474 -89.8474 -89.8215 -89.8215 -89.7908 -89.7908 -89.7806 -89.7806 3.3797 3.3797 4.2373 4.2374 8.8190 8.8193 9.1835 9.1838 11.3723 11.3729 12.6943 12.6948 14.3379 14.3380 15.5940 15.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8439 -89.8439 -89.8264 -89.8264 -89.7884 -89.7884 -89.7817 -89.7817 3.8135 3.8135 4.5175 4.5175 7.6169 7.6170 7.7838 7.7840 11.9259 11.9263 13.1424 13.1428 14.5677 14.5679 16.3595 16.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8387 -89.8387 -89.8325 -89.8325 -89.7857 -89.7857 -89.7834 -89.7834 4.4302 4.4302 4.7686 4.7686 6.6878 6.6878 6.8014 6.8015 12.4857 12.4859 13.1387 13.1389 14.4613 14.4614 15.4769 15.4770 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 =-0.5000 0.1587 0.0000 ( 2320 PWs) bands (ev): -89.8451 -89.8451 -89.8229 -89.8229 -89.7905 -89.7905 -89.7817 -89.7817 3.6206 3.6206 4.3910 4.3910 8.4427 8.4429 8.6842 8.6844 11.0988 11.0991 13.1343 13.1347 14.3721 14.3723 14.7277 14.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8441 -89.8441 -89.8242 -89.8242 -89.7899 -89.7899 -89.7820 -89.7820 3.7640 3.7640 4.4919 4.4919 8.0903 8.0905 8.3810 8.3811 11.2022 11.2025 12.4236 12.4239 14.3966 14.3969 15.7117 15.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8413 -89.8413 -89.8276 -89.8276 -89.7884 -89.7884 -89.7830 -89.7830 4.1750 4.1750 4.7662 4.7662 7.3429 7.3430 7.5602 7.5603 11.5248 11.5250 12.1216 12.1218 13.5416 13.5417 15.1677 15.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8371 -89.8371 -89.8322 -89.8322 -89.7865 -89.7865 -89.7846 -89.7846 4.7486 4.7486 5.0310 5.0311 6.6572 6.6573 6.7652 6.7653 11.9153 11.9154 12.3515 12.3516 12.9771 12.9772 13.8247 13.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8400 -89.8400 -89.8280 -89.8280 -89.7885 -89.7885 -89.7837 -89.7837 4.2087 4.2087 4.7196 4.7197 7.4200 7.4201 7.4342 7.4344 11.6562 11.6563 13.2182 13.2183 14.5324 14.5327 15.3238 15.3238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8394 -89.8394 -89.8285 -89.8285 -89.7884 -89.7884 -89.7840 -89.7840 4.3382 4.3382 4.8180 4.8180 7.2730 7.2731 7.3765 7.3766 11.5336 11.5337 12.7294 12.7296 13.4423 13.4425 15.2646 15.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8375 -89.8375 -89.8300 -89.8300 -89.7879 -89.7879 -89.7848 -89.7848 4.7025 4.7025 5.0840 5.0840 6.9468 6.9469 7.0716 7.0716 11.4450 11.4451 11.9269 11.9270 12.5259 12.5260 13.7107 13.7108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8350 -89.8350 -89.8323 -89.8323 -89.7871 -89.7871 -89.7860 -89.7860 5.1840 5.1840 5.3610 5.3610 6.5687 6.5687 6.6347 6.6347 11.5850 11.5851 11.6938 11.6939 11.9562 11.9562 12.5434 12.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8340 -89.8340 -89.8340 -89.8340 -89.7861 -89.7861 -89.7861 -89.7861 4.7437 4.7437 4.7438 4.7438 6.9139 6.9139 6.9141 6.9141 12.4254 12.4254 12.4254 12.4254 15.4533 15.4533 15.4535 15.4535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8338 -89.8338 -89.8338 -89.8338 -89.7863 -89.7863 -89.7863 -89.7863 4.8528 4.8528 4.8528 4.8528 6.8707 6.8707 6.8708 6.8708 12.1862 12.1862 12.1863 12.1863 13.9899 13.9899 13.9901 13.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8335 -89.8335 -89.8335 -89.8335 -89.7867 -89.7867 -89.7867 -89.7867 5.1484 5.1484 5.1484 5.1484 6.7241 6.7241 6.7242 6.7242 11.7423 11.7423 11.7424 11.7424 12.6044 12.6044 12.6046 12.6046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -89.8332 -89.8332 -89.8332 -89.8332 -89.7869 -89.7869 -89.7869 -89.7869 5.4911 5.4911 5.4911 5.4911 6.4998 6.4998 6.4998 6.4998 11.5108 11.5108 11.5109 11.5109 11.7825 11.7825 11.7826 11.7826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.3927 ev ! total energy = -117.66509412 Ry Harris-Foulkes estimate = -117.66509411 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.08723607 Ry hartree contribution = 23.42483929 Ry xc contribution = -23.31577000 Ry ewald contribution = -50.68690942 Ry smearing contrib. (-TS) = -0.00001791 Ry convergence has been achieved in 5 iterations Writing output data file Be.save init_run : 6.54s CPU 3.47s WALL ( 1 calls) electrons : 81.46s CPU 42.77s WALL ( 1 calls) Called by init_run: wfcinit : 6.06s CPU 3.20s WALL ( 1 calls) potinit : 0.36s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 70.11s CPU 36.73s WALL ( 6 calls) sum_band : 11.11s CPU 5.91s WALL ( 6 calls) v_of_rho : 0.28s CPU 0.14s WALL ( 6 calls) v_h : 0.11s CPU 0.06s WALL ( 6 calls) v_xc : 0.17s CPU 0.09s WALL ( 6 calls) newd : 0.09s CPU 0.05s WALL ( 6 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.08s WALL ( 1820 calls) cegterg : 69.10s CPU 36.21s WALL ( 840 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.40s WALL ( 840 calls) addusdens : 0.08s CPU 0.04s WALL ( 6 calls) Called by *egterg: h_psi : 49.18s CPU 26.12s WALL ( 3262 calls) s_psi : 0.83s CPU 0.45s WALL ( 3262 calls) g_psi : 0.05s CPU 0.03s WALL ( 2282 calls) cdiaghg : 20.73s CPU 10.59s WALL ( 2982 calls) cegterg:over : 1.28s CPU 0.67s WALL ( 2282 calls) cegterg:upda : 1.08s CPU 0.51s WALL ( 2282 calls) cegterg:last : 0.45s CPU 0.23s WALL ( 840 calls) cdiaghg:chol : 1.10s CPU 0.54s WALL ( 2982 calls) cdiaghg:inve : 0.22s CPU 0.12s WALL ( 2982 calls) cdiaghg:para : 1.28s CPU 0.69s WALL ( 5964 calls) Called by h_psi: h_psi:vloc : 46.80s CPU 24.84s WALL ( 3262 calls) h_psi:vnl : 2.36s CPU 1.25s WALL ( 3262 calls) add_vuspsi : 1.20s CPU 0.59s WALL ( 3262 calls) General routines calbec : 1.53s CPU 0.87s WALL ( 4102 calls) fft : 0.14s CPU 0.07s WALL ( 179 calls) ffts : 0.04s CPU 0.02s WALL ( 48 calls) fftw : 53.07s CPU 28.22s WALL ( 267860 calls) interpolate : 0.07s CPU 0.03s WALL ( 48 calls) Parallel routines fft_scatter : 23.21s CPU 12.55s WALL ( 268087 calls) PWSCF : 1m31.11s CPU 0m51.87s WALL This run was terminated on: 23:19:13 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=