Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:30: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 11 3 802 221 39 Max 27 12 4 807 240 44 Sum 949 421 137 28969 8291 1481 bravais-lattice index = 14 lattice parameter (alat) = 5.3115 a.u. unit-cell volume = 196.4619 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 5.311546 celldm(2)= 1.000000 celldm(3)= 1.311038 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.311038 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.762754 ) PseudoPot. # 1 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) Au 11.00 196.96660 Au( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 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 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1089649), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2179298), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3268947), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1089649), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2179298), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3268947), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1089649), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2179298), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3268947), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1089649), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2179298), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3268947), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1089649), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2179298), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3268947), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1089649), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2179298), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3268947), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1089649), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2179298), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3268947), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1089649), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2179298), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3268947), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1089649), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2179298), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3268947), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1089649), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2179298), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3268947), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1089649), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2179298), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3268947), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1089649), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2179298), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3268947), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1089649), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2179298), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3268947), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1089649), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2179298), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3268947), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1089649), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2179298), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3268947), wk = 0.0141093 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1428571), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2857143), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.4285714), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1428571), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2857143), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.4285714), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1428571), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2857143), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.4285714), wk = 0.0141093 Dense grid: 28969 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 8291 G-vectors FFT dimensions: ( 24, 24, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 60, 30) NL pseudopotentials 0.03 Mb ( 30, 68) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 806) G-vector shells 0.00 Mb ( 386) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 60, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 21.99966, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 1.8 total cpu time spent up to now is 5.8 secs total energy = -207.72857171 Ry Harris-Foulkes estimate = -207.88846933 Ry estimated scf accuracy < 0.20688487 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 3.1 total cpu time spent up to now is 7.8 secs total energy = -207.62371192 Ry Harris-Foulkes estimate = -207.99885529 Ry estimated scf accuracy < 1.12583708 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.4 secs total energy = -207.81831050 Ry Harris-Foulkes estimate = -207.87014387 Ry estimated scf accuracy < 0.15532774 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -207.83692415 Ry Harris-Foulkes estimate = -207.83782969 Ry estimated scf accuracy < 0.00305512 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 3.9 total cpu time spent up to now is 13.2 secs total energy = -207.83873665 Ry Harris-Foulkes estimate = -207.83885638 Ry estimated scf accuracy < 0.00031623 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 1.2 total cpu time spent up to now is 14.4 secs total energy = -207.83872117 Ry Harris-Foulkes estimate = -207.83875637 Ry estimated scf accuracy < 0.00006564 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -207.83874309 Ry Harris-Foulkes estimate = -207.83874535 Ry estimated scf accuracy < 0.00000508 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 2.1 total cpu time spent up to now is 17.7 secs total energy = -207.83874389 Ry Harris-Foulkes estimate = -207.83874402 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 3.2 total cpu time spent up to now is 19.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1035 PWs) bands (ev): 4.7746 4.7746 7.7841 7.7841 7.9520 7.9520 10.2943 10.2943 10.6410 10.6410 11.6056 11.6056 11.9366 11.9366 12.5136 12.5136 12.8608 12.8608 13.0244 13.0244 13.4095 13.4095 16.5660 16.5660 22.6088 22.6088 24.2465 24.2465 25.0689 25.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1090 ( 1035 PWs) bands (ev): 5.0201 5.0201 7.8239 7.8239 8.0324 8.0324 10.3319 10.3319 10.6933 10.6933 11.6154 11.6154 11.9065 11.9065 12.4486 12.4486 12.8068 12.8068 12.8672 12.8672 13.2600 13.2600 15.2387 15.2387 24.1379 24.1379 24.9216 24.9216 25.5481 25.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2179 ( 1019 PWs) bands (ev): 5.6889 5.6889 7.9175 7.9175 8.2467 8.2467 10.3882 10.3882 10.8376 10.8376 11.5577 11.5577 11.9282 11.9282 12.2280 12.2280 12.4769 12.4769 12.6489 12.6489 12.9340 12.9340 13.1932 13.1932 25.8375 25.8375 26.8721 26.8721 27.8400 27.8400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3269 ( 1035 PWs) bands (ev): 6.4419 6.4419 7.9975 7.9975 8.5458 8.5458 10.1193 10.1193 11.0099 11.0099 11.4234 11.4234 11.5307 11.5307 12.0625 12.0625 12.1357 12.1357 12.4123 12.4123 12.4453 12.4453 12.7027 12.7027 27.6887 27.6887 28.7995 28.7995 29.3315 29.3316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111-0.0000 ( 1023 PWs) bands (ev): 5.0584 5.0584 7.9100 7.9100 8.1034 8.1034 10.2244 10.2244 10.6177 10.6177 11.5488 11.5488 11.9325 11.9325 12.5045 12.5045 12.6711 12.6711 12.8125 12.8125 13.2220 13.2220 17.3584 17.3584 22.0993 22.0993 23.4110 23.4110 25.1963 25.1963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.1090 ( 1040 PWs) bands (ev): 5.2994 5.2994 7.9490 7.9490 8.1796 8.1796 10.2429 10.2429 10.6414 10.6414 11.5872 11.5872 11.8853 11.8853 12.4416 12.4416 12.5096 12.5096 12.7169 12.7169 13.1462 13.1462 15.9963 15.9963 22.9076 22.9076 24.7540 24.7540 25.6913 25.6913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.2179 ( 1035 PWs) bands (ev): 5.9567 5.9567 8.0416 8.0416 8.3652 8.3652 10.2507 10.2507 10.7192 10.7192 11.6144 11.6144 11.7824 11.7824 12.0515 12.0515 12.3411 12.3411 12.5316 12.5316 12.9613 12.9613 13.9931 13.9931 24.1579 24.1579 26.7729 26.7729 28.0240 28.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1111 0.3269 ( 1021 PWs) bands (ev): 6.7063 6.7063 8.1326 8.1326 8.5294 8.5294 10.0867 10.0867 10.8491 10.8491 11.3509 11.3509 11.5574 11.5574 11.8065 11.8065 12.2942 12.2942 12.5414 12.5414 12.6735 12.6735 12.8925 12.8925 25.7089 25.7089 27.4067 27.4067 28.7143 28.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222-0.0000 ( 1045 PWs) bands (ev): 5.8405 5.8405 8.1572 8.1572 8.5714 8.5714 9.9440 9.9440 10.6821 10.6821 11.3609 11.3609 11.9265 11.9265 12.1390 12.1390 12.5461 12.5461 12.5710 12.5710 12.9874 12.9874 19.0088 19.0088 19.7195 19.7195 23.0937 23.0937 26.4641 26.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.1090 ( 1040 PWs) bands (ev): 6.0542 6.0542 8.1817 8.1817 8.6462 8.6462 9.9409 9.9409 10.6363 10.6363 11.3974 11.3974 11.8936 11.8936 12.0293 12.0293 12.4585 12.4585 12.5301 12.5301 13.0526 13.0526 17.4292 17.4292 20.0449 20.0449 25.0727 25.0727 26.8593 26.8593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.2179 ( 1035 PWs) bands (ev): 6.6192 6.6192 8.2138 8.2138 8.8223 8.8223 9.9547 9.9547 10.6081 10.6081 11.3303 11.3303 11.7568 11.7568 11.8698 11.8698 12.3806 12.3806 12.5466 12.5466 13.0656 13.0656 15.1183 15.1183 21.0925 21.0925 26.2997 26.2997 27.7621 27.7621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 0.3269 ( 1024 PWs) bands (ev): 7.2370 7.2370 8.1756 8.1756 8.9136 8.9136 10.0816 10.0816 10.7715 10.7715 11.1637 11.1637 11.3646 11.3646 11.8410 11.8410 12.5165 12.5165 12.7664 12.7664 12.9123 12.9123 13.4275 13.4275 22.5559 22.5559 24.3629 24.3629 29.4760 29.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 1048 PWs) bands (ev): 6.8776 6.8776 8.4604 8.4604 8.9396 8.9396 9.8630 9.8630 10.6781 10.6781 11.2935 11.2935 11.7573 11.7573 11.8194 11.8194 12.3492 12.3492 12.7215 12.7215 12.8453 12.8453 17.0092 17.0092 21.1750 21.1750 23.3154 23.3154 27.9285 27.9285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1090 ( 1049 PWs) bands (ev): 7.0023 7.0023 8.3837 8.3837 9.0211 9.0211 9.9940 9.9940 10.5984 10.5984 11.2457 11.2457 11.7567 11.7567 11.8340 11.8340 12.3656 12.3656 12.7880 12.7880 12.8806 12.8806 17.2158 17.2158 19.1158 19.1158 25.2758 25.2758 26.3606 26.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.2179 ( 1037 PWs) bands (ev): 7.2809 7.2809 8.1421 8.1421 9.4258 9.4258 10.1444 10.1444 10.6355 10.6355 11.0631 11.0631 11.7543 11.7543 11.9029 11.9029 12.5282 12.5282 12.7316 12.7316 13.0468 13.0468 16.0607 16.0607 18.5190 18.5190 23.4605 23.4605 29.0377 29.0377 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 1.0000 1.0000 1.0000 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 0.3333 0.3269 ( 1028 PWs) bands (ev): 7.5585 7.5585 7.8650 7.8650 9.9145 9.9145 10.1623 10.1623 10.8680 10.8680 10.9819 10.9819 11.7623 11.7623 11.9969 11.9969 12.7260 12.7260 12.9342 12.9342 13.0596 13.0596 14.0160 14.0160 19.6994 19.6994 21.5390 21.5390 30.3881 30.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444-0.0000 ( 1048 PWs) bands (ev): 7.6301 7.6301 8.6109 8.6109 9.1915 9.1915 10.0222 10.0222 10.5353 10.5353 11.4682 11.4682 11.5765 11.5765 11.6692 11.6692 12.2325 12.2325 12.4990 12.4990 13.4573 13.4573 14.9897 14.9897 23.1784 23.1784 24.0142 24.0142 26.2601 26.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.1090 ( 1045 PWs) bands (ev): 7.6583 7.6583 8.3569 8.3569 9.2286 9.2286 10.3170 10.3170 10.6703 10.6703 11.2571 11.2571 11.6635 11.6635 11.7311 11.7311 12.4293 12.4293 12.6454 12.6454 13.4123 13.4123 15.0334 15.0334 20.8416 20.8416 23.1611 23.1611 27.3149 27.3149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.2179 ( 1044 PWs) bands (ev): 7.6596 7.6596 7.9376 7.9376 9.6324 9.6324 10.2277 10.2277 10.9464 10.9464 11.5388 11.5388 11.8058 11.8058 11.9825 11.9825 12.7273 12.7273 12.9169 12.9169 13.2574 13.2574 14.9823 14.9823 18.5836 18.5836 21.0195 21.0195 30.2479 30.2479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.3269 ( 1031 PWs) bands (ev): 7.5419 7.5419 7.7874 7.7874 9.8855 9.8855 10.2583 10.2583 10.9140 10.9140 11.8798 11.8798 12.1876 12.1876 12.7318 12.7318 12.8655 12.8655 13.0353 13.0353 13.1233 13.1233 14.1728 14.1728 17.7437 17.7437 19.5124 19.5124 30.9609 30.9609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1111-0.0000 ( 1046 PWs) bands (ev): 5.3413 5.3413 8.0784 8.0784 8.2018 8.2018 10.1799 10.1799 10.5308 10.5308 11.4548 11.4548 11.9526 11.9526 12.3803 12.3803 12.5106 12.5106 12.7144 12.7144 13.2308 13.2308 17.9836 17.9836 22.0655 22.0655 23.1684 23.1684 24.1167 24.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.1090 ( 1039 PWs) bands (ev): 5.5793 5.5793 8.1118 8.1118 8.2784 8.2784 10.1885 10.1885 10.5261 10.5261 11.4572 11.4572 11.9011 11.9011 12.2464 12.2464 12.4815 12.4815 12.7435 12.7435 13.0735 13.0735 16.5511 16.5511 22.9888 22.9888 23.7219 23.7219 25.2525 25.2525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2179 ( 1038 PWs) bands (ev): 6.2306 6.2306 8.1890 8.1890 8.4490 8.4490 10.1587 10.1587 10.5629 10.5629 11.3427 11.3427 11.8271 11.8271 12.0423 12.0423 12.4812 12.4812 12.6501 12.6501 12.7135 12.7135 14.5200 14.5200 24.1938 24.1938 24.8920 24.8920 28.1709 28.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.3269 ( 1025 PWs) bands (ev): 6.9934 6.9934 8.2451 8.2451 8.5393 8.5393 10.0082 10.0082 10.7433 10.7433 11.1412 11.1412 11.6262 11.6262 11.8637 11.8637 12.3341 12.3341 12.4327 12.4327 12.7787 12.7787 13.3008 13.3008 25.6596 25.6596 26.2564 26.2564 27.4824 27.4824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.2222-0.0000 ( 1038 PWs) bands (ev): 6.1166 6.1166 8.3346 8.3346 8.6174 8.6174 9.9247 9.9247 10.4704 10.4704 11.1909 11.1909 11.9697 11.9697 12.0809 12.0809 12.4971 12.4971 12.5814 12.5814 13.1160 13.1160 19.4185 19.4185 20.0835 20.0835 22.8806 22.8806 24.7079 24.7079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.1090 ( 1039 PWs) bands (ev): 6.3315 6.3315 8.3613 8.3613 8.6833 8.6833 9.9186 9.9186 10.4282 10.4282 11.1152 11.1152 11.9463 11.9463 12.1161 12.1161 12.4826 12.4826 12.5789 12.5789 13.0362 13.0362 17.7869 17.7869 20.3960 20.3960 24.2823 24.2823 25.6534 25.6534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2179 ( 1035 PWs) bands (ev): 6.9040 6.9040 8.3821 8.3821 8.8389 8.8389 9.9097 9.9097 10.4221 10.4221 10.9471 10.9471 11.8879 11.8879 12.0824 12.0824 12.3742 12.3742 12.7043 12.7043 12.8787 12.8787 15.5125 15.5125 21.3958 21.3958 25.3794 25.3794 26.6868 26.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.3269 ( 1030 PWs) bands (ev): 7.5632 7.5632 8.2810 8.2810 8.9132 8.9132 9.9561 9.9561 10.6617 10.6617 10.8509 10.8509 11.5303 11.5303 12.0051 12.0051 12.3593 12.3593 12.6077 12.6077 13.1072 13.1072 13.9172 13.9172 22.8045 22.8045 24.5590 24.5590 26.7609 26.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3333-0.0000 ( 1044 PWs) bands (ev): 7.1410 7.1410 8.5707 8.5707 8.9231 8.9231 9.7539 9.7539 10.5242 10.5242 10.9805 10.9805 11.8982 11.8982 12.0743 12.0743 12.3615 12.3615 12.8169 12.8169 12.8948 12.8948 17.2949 17.2949 21.4865 21.4865 23.2711 23.2711 25.9016 25.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1090 ( 1040 PWs) bands (ev): 7.2711 7.2711 8.5137 8.5137 8.9908 8.9908 9.8408 9.8408 10.4808 10.4808 10.9325 10.9325 11.8990 11.8990 12.0887 12.0887 12.4474 12.4474 12.7875 12.7875 12.9235 12.9235 17.5621 17.5621 19.3202 19.3202 25.3994 25.3994 25.8058 25.8058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2179 ( 1033 PWs) bands (ev): 7.5498 7.5498 8.3054 8.3054 9.3411 9.3411 9.9788 9.9788 10.5119 10.5119 10.8561 10.8561 11.8506 11.8506 12.0501 12.0501 12.5711 12.5711 12.8972 12.8972 12.9651 12.9651 16.5088 16.5088 18.7031 18.7031 23.6395 23.6395 26.7449 26.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3269 ( 1029 PWs) bands (ev): 7.7999 7.7999 8.0695 8.0695 9.6737 9.6737 10.1199 10.1199 10.7232 10.7232 10.9175 10.9175 11.7208 11.7208 12.0398 12.0398 12.5587 12.5587 12.7953 12.7953 13.4530 13.4530 14.6054 14.6054 19.9290 19.9290 21.7042 21.7042 27.6344 27.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2527 0.2527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1046 PWs) bands (ev): 7.9202 7.9202 8.6350 8.6350 9.0516 9.0516 9.6296 9.6296 10.6754 10.6754 10.9876 10.9876 11.9315 11.9315 12.1936 12.1936 12.3114 12.3114 12.6051 12.6051 13.4771 13.4771 15.1280 15.1280 23.4189 23.4189 24.1675 24.1675 25.9650 25.9650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.1090 ( 1043 PWs) bands (ev): 7.9381 7.9381 8.4302 8.4302 9.1355 9.1355 9.8042 9.8042 10.6730 10.6730 11.1177 11.1177 11.9008 11.9008 11.9883 11.9883 12.6048 12.6048 12.7662 12.7662 13.4742 13.4742 15.2442 15.2442 21.0192 21.0192 23.3200 23.3200 27.1329 27.1329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.2179 ( 1039 PWs) bands (ev): 7.8382 7.8382 8.1748 8.1748 9.4956 9.4956 9.9572 9.9572 10.6718 10.6718 11.5295 11.5295 11.8721 11.8721 11.9834 11.9834 12.8408 12.8408 12.9704 12.9704 13.5787 13.5787 15.4472 15.4472 18.7160 18.7160 21.1366 21.1366 28.1541 28.1541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.3269 ( 1032 PWs) bands (ev): 7.6597 7.6597 8.1108 8.1108 9.6600 9.6600 10.1116 10.1116 10.8424 10.8424 11.8750 11.8750 12.0037 12.0037 12.1622 12.1622 12.7821 12.7821 12.9260 12.9260 14.0398 14.0398 15.0480 15.0480 17.8422 17.8422 19.5647 19.5647 28.7254 28.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 1042 PWs) bands (ev): 6.8366 6.8366 8.5916 8.5916 8.8955 8.8955 9.8015 9.8015 10.1310 10.1310 10.8539 10.8539 12.0501 12.0501 12.2029 12.2029 12.3819 12.3819 12.6419 12.6419 13.2192 13.2192 20.3176 20.3176 20.9132 20.9132 21.1503 21.1503 23.9668 23.9668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.1090 ( 1032 PWs) bands (ev): 7.0405 7.0405 8.6486 8.6486 8.9099 8.9099 9.8116 9.8116 10.0849 10.0849 10.7355 10.7355 12.1086 12.1086 12.2211 12.2211 12.4144 12.4144 12.6969 12.6969 13.0648 13.0648 18.6723 18.6723 21.0249 21.0249 21.7103 21.7103 25.8860 25.8860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2179 ( 1035 PWs) bands (ev): 7.5669 7.5669 8.7049 8.7049 8.9700 8.9700 9.8013 9.8013 10.1423 10.1423 10.5565 10.5565 12.0370 12.0370 12.2192 12.2192 12.3974 12.3974 12.7249 12.7249 13.0320 13.0320 16.3804 16.3804 22.0836 22.0836 22.4332 22.4332 26.7099 26.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.3269 ( 1029 PWs) bands (ev): 8.1432 8.1432 8.5859 8.5859 9.0270 9.0270 9.7728 9.7728 10.3534 10.3534 10.7005 10.7005 11.6161 11.6161 12.2321 12.2321 12.3136 12.3136 12.4460 12.4460 13.6007 13.6007 14.7114 14.7114 23.2772 23.2772 23.7610 23.7610 24.8466 24.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3333-0.0000 ( 1035 PWs) bands (ev): 7.6659 7.6659 8.5899 8.5899 9.1339 9.1339 9.6044 9.6044 10.1104 10.1104 11.0011 11.0011 12.1948 12.1948 12.3344 12.3344 12.4407 12.4407 12.8207 12.8207 13.1416 13.1416 17.9630 17.9630 21.9697 21.9697 22.5142 22.5142 24.4033 24.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.1090 ( 1032 PWs) bands (ev): 7.7937 7.7937 8.6461 8.6461 9.1096 9.1096 9.6663 9.6663 10.0805 10.0805 10.9223 10.9223 12.1653 12.1653 12.2816 12.2816 12.6143 12.6143 12.9043 12.9043 13.0384 13.0384 18.3309 18.3309 19.9153 19.9153 22.9319 22.9319 26.3086 26.3086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.2179 ( 1030 PWs) bands (ev): 8.0188 8.0188 8.6785 8.6785 9.2495 9.2495 9.7914 9.7914 10.1316 10.1316 10.8363 10.8363 12.0063 12.0063 12.2605 12.2605 12.5541 12.5541 12.8309 12.8309 13.4479 13.4479 17.4744 17.4744 19.3075 19.3075 23.5639 23.5639 24.1577 24.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.3269 ( 1032 PWs) bands (ev): 8.1170 8.1170 8.6444 8.6444 9.4777 9.4777 9.7776 9.7776 10.6027 10.6027 10.8850 10.8850 11.6494 11.6494 12.2154 12.2154 12.4571 12.4571 12.6644 12.6644 14.1850 14.1850 15.6514 15.6514 20.5842 20.5842 22.2416 22.2416 24.5652 24.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444-0.0000 ( 1041 PWs) bands (ev): 8.1521 8.1521 8.5085 8.5085 9.1160 9.1160 9.5098 9.5098 10.1117 10.1117 11.5742 11.5742 12.3871 12.3871 12.5111 12.5111 12.6246 12.6246 12.9142 12.9142 13.5442 13.5442 15.5019 15.5019 23.4905 23.4905 24.3394 24.3395 25.0610 25.0610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.1090 ( 1033 PWs) bands (ev): 8.1209 8.1209 8.5999 8.5999 9.1383 9.1383 9.5643 9.5643 10.1291 10.1291 11.5379 11.5379 12.2053 12.2053 12.3068 12.3068 12.8602 12.8602 12.9928 12.9928 13.7606 13.7606 15.7914 15.7914 21.4775 21.4775 23.6901 23.6901 24.7732 24.7732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.2179 ( 1034 PWs) bands (ev): 8.0252 8.0252 8.6521 8.6521 9.3343 9.3343 9.7127 9.7127 10.2654 10.2654 11.5494 11.5494 11.9381 11.9381 12.2359 12.2359 12.8545 12.8545 12.9810 12.9810 14.4241 14.4241 16.4760 16.4760 19.1657 19.1657 21.5105 21.5105 25.2147 25.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.3269 ( 1034 PWs) bands (ev): 7.9344 7.9344 8.6304 8.6304 9.4617 9.4617 9.7550 9.7550 10.8097 10.8097 11.6180 11.6180 11.7115 11.7115 12.2188 12.2188 12.7005 12.7005 12.8784 12.8784 15.2903 15.2903 16.5699 16.5699 18.2015 18.2015 19.8094 19.8094 25.8512 25.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.0000 ( 1034 PWs) bands (ev): 7.8217 7.8217 8.4517 8.4517 9.2331 9.2331 9.3989 9.3989 10.6272 10.6272 11.5861 11.5861 12.4431 12.4431 12.5759 12.5759 12.6172 12.6172 12.9099 12.9099 13.2622 13.2622 17.9689 17.9689 20.5796 20.5796 23.5707 23.5707 24.5918 24.5918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1090 ( 1025 PWs) bands (ev): 7.9073 7.9073 8.5183 8.5183 9.2717 9.2717 9.4535 9.4535 10.6019 10.6019 11.3450 11.3450 12.3309 12.3309 12.5526 12.5526 12.6787 12.6787 13.0939 13.0939 13.3110 13.3110 18.4781 18.4781 20.3357 20.3357 21.7160 21.7160 25.5940 25.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.2179 ( 1031 PWs) bands (ev): 8.0877 8.0877 8.5559 8.5559 9.3129 9.3129 9.8646 9.8646 10.5536 10.5536 11.0447 11.0447 12.1180 12.1180 12.4699 12.4699 12.5926 12.5926 12.8421 12.8421 14.1345 14.1345 18.5778 18.5778 19.7922 19.7922 21.3130 21.3130 24.4245 24.4245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3269 ( 1039 PWs) bands (ev): 8.2439 8.2439 8.4805 8.4805 9.3384 9.3384 10.4402 10.4402 10.6504 10.6504 10.9889 10.9889 11.6321 11.6321 12.3606 12.3606 12.4968 12.4968 12.7322 12.7322 15.0488 15.0488 16.8477 16.8477 21.3579 21.3579 21.7489 21.7489 23.2303 23.2303 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 1.0000 1.0000 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 = 0.3333 0.4444-0.0000 ( 1023 PWs) bands (ev): 7.7029 7.7029 8.3710 8.3710 9.1547 9.1547 9.2922 9.2922 11.1132 11.1132 12.3409 12.3409 12.6015 12.6015 12.8000 12.8000 12.9924 12.9924 13.2032 13.2032 13.7023 13.7023 15.9239 15.9239 21.5054 21.5054 23.8393 23.8393 24.7749 24.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.1090 ( 1033 PWs) bands (ev): 7.7647 7.7647 8.4190 8.4190 9.1919 9.1919 9.4212 9.4212 11.0312 11.0312 12.0609 12.0609 12.4590 12.4590 12.6150 12.6150 12.9683 12.9683 13.1079 13.1079 14.3248 14.3248 16.4298 16.4298 21.3979 21.3979 22.9424 22.9424 23.6021 23.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4444 0.2179 ( 1039 PWs) bands (ev): 7.9143 7.9143 8.4423 8.4423 9.2297 9.2297 9.9462 9.9462 10.8300 10.8300 11.6486 11.6486 12.1477 12.1477 12.5086 12.5086 12.8416 12.8416 12.9560 12.9560 15.3796 15.3796 17.5586 17.5586 20.0215 20.0215 21.9390 21.9390 22.7590 22.7590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4444 0.3269 ( 1044 PWs) bands (ev): 8.0632 8.0632 8.3845 8.3845 9.2607 9.2607 10.5412 10.5412 10.8764 10.8764 11.4586 11.4586 11.6608 11.6608 12.4250 12.4250 12.6856 12.6856 12.8856 12.8856 16.4831 16.4831 18.2242 18.2242 18.9548 18.9548 20.4522 20.4522 23.2557 23.2557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444-0.0000 ( 1020 PWs) bands (ev): 7.3885 7.3885 8.2724 8.2724 8.9912 8.9912 9.1825 9.1825 12.3318 12.3318 12.7166 12.7166 12.8598 12.8598 12.9414 12.9414 13.3144 13.3144 13.3697 13.3697 14.3287 14.3287 15.7478 15.7478 20.1793 20.1793 21.9958 21.9958 24.9174 24.9174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.1090 ( 1032 PWs) bands (ev): 7.4665 7.4665 8.3189 8.3189 9.0096 9.0096 9.3690 9.3690 12.1341 12.1341 12.4768 12.4768 12.6677 12.6677 12.8020 12.8020 13.0311 13.0311 13.1625 13.1625 15.2032 15.2032 16.5012 16.5012 20.2497 20.2497 21.7195 21.7195 23.9502 23.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444 0.2179 ( 1027 PWs) bands (ev): 7.6530 7.6530 8.3826 8.3826 9.0597 9.0597 9.9476 9.9476 11.6386 11.6386 11.8230 11.8230 12.3894 12.3894 12.6050 12.6050 12.9490 12.9490 12.9877 12.9877 16.5724 16.5724 18.0419 18.0419 20.3109 20.3109 21.2734 21.2734 22.2157 22.2157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.4444 0.3269 ( 1036 PWs) bands (ev): 7.8176 7.8176 8.4053 8.4053 9.1102 9.1102 10.7895 10.7895 11.3085 11.3085 11.4155 11.4155 11.7879 11.7879 12.4986 12.4986 12.8670 12.8670 12.9629 12.9629 17.8768 17.8768 19.5477 19.5477 19.8669 19.8669 20.8586 20.8586 21.7574 21.7574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 14.5906 ev ! total energy = -207.83874401 Ry Harris-Foulkes estimate = -207.83874401 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.05511017 Ry hartree contribution = 40.13495998 Ry xc contribution = -76.44053407 Ry ewald contribution = -151.47802683 Ry smearing contrib. (-TS) = -0.00003292 Ry convergence has been achieved in 9 iterations Writing output data file CuAu.save init_run : 0.57s CPU 0.65s WALL ( 1 calls) electrons : 16.28s CPU 16.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.43s CPU 0.47s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.26s CPU 13.82s WALL ( 10 calls) sum_band : 2.66s CPU 2.72s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.35s CPU 0.37s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 1260 calls) cegterg : 12.88s CPU 13.26s WALL ( 600 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.20s WALL ( 600 calls) addusdens : 0.21s CPU 0.22s WALL ( 10 calls) Called by *egterg: h_psi : 6.42s CPU 6.66s WALL ( 2248 calls) s_psi : 0.38s CPU 0.40s WALL ( 2248 calls) g_psi : 0.02s CPU 0.01s WALL ( 1588 calls) cdiaghg : 5.50s CPU 5.59s WALL ( 2128 calls) cegterg:over : 0.32s CPU 0.35s WALL ( 1588 calls) cegterg:upda : 0.20s CPU 0.24s WALL ( 1588 calls) cegterg:last : 0.11s CPU 0.11s WALL ( 600 calls) cdiaghg:chol : 0.29s CPU 0.29s WALL ( 2128 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 2128 calls) cdiaghg:para : 0.40s CPU 0.38s WALL ( 4256 calls) Called by h_psi: h_psi:vloc : 5.60s CPU 5.74s WALL ( 2248 calls) h_psi:vnl : 0.81s CPU 0.91s WALL ( 2248 calls) add_vuspsi : 0.46s CPU 0.55s WALL ( 2248 calls) General routines calbec : 0.43s CPU 0.47s WALL ( 2848 calls) fft : 0.05s CPU 0.05s WALL ( 304 calls) ffts : 0.00s CPU 0.00s WALL ( 80 calls) fftw : 6.23s CPU 6.30s WALL ( 230208 calls) interpolate : 0.01s CPU 0.01s WALL ( 80 calls) Parallel routines fft_scatter : 4.07s CPU 3.98s WALL ( 230592 calls) PWSCF : 19.61s CPU 21.57s WALL This run was terminated on: 13:30:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=