Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:33:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 91 41 11 3919 1185 177 Max 92 42 12 3920 1206 180 Sum 3289 1481 421 141097 43003 6451 bravais-lattice index = 14 lattice parameter (alat) = 9.8549 a.u. unit-cell volume = 957.1047 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 48.0000 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)= 9.854921 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Nb 13.00 92.90640 Nb( 1.00) Au 11.00 196.96660 Au( 1.00) 48 Sym. Ops., with inversion, found (24 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 ) ( 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 141097 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 43003 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 308, 120) NL pseudopotentials 0.64 Mb ( 154, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3919) G-vector shells 0.01 Mb ( 691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.26 Mb ( 308, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.00 Mb ( 272, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 99.99183, renormalised to 100.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs total energy = -875.98542900 Ry Harris-Foulkes estimate = -879.16453205 Ry estimated scf accuracy < 3.82172967 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 4.0 total cpu time spent up to now is 12.8 secs total energy = -877.38783840 Ry Harris-Foulkes estimate = -881.98805991 Ry estimated scf accuracy < 10.66854089 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 3.2 total cpu time spent up to now is 17.1 secs total energy = -878.46066312 Ry Harris-Foulkes estimate = -878.66966144 Ry estimated scf accuracy < 0.50582385 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 3.8 total cpu time spent up to now is 21.7 secs total energy = -878.58657990 Ry Harris-Foulkes estimate = -878.58967795 Ry estimated scf accuracy < 0.00645224 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.45E-06, avg # of iterations = 10.7 total cpu time spent up to now is 30.8 secs total energy = -878.59085931 Ry Harris-Foulkes estimate = -878.59085141 Ry estimated scf accuracy < 0.00062052 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-07, avg # of iterations = 4.2 total cpu time spent up to now is 36.2 secs total energy = -878.59045733 Ry Harris-Foulkes estimate = -878.59118353 Ry estimated scf accuracy < 0.00242046 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 40.4 secs total energy = -878.59064610 Ry Harris-Foulkes estimate = -878.59069922 Ry estimated scf accuracy < 0.00012112 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.7 total cpu time spent up to now is 45.0 secs total energy = -878.59067729 Ry Harris-Foulkes estimate = -878.59068022 Ry estimated scf accuracy < 0.00000587 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-09, avg # of iterations = 3.2 total cpu time spent up to now is 49.2 secs total energy = -878.59067916 Ry Harris-Foulkes estimate = -878.59067946 Ry estimated scf accuracy < 0.00000079 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-10, avg # of iterations = 3.8 total cpu time spent up to now is 53.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5449 PWs) bands (ev): -36.8606 -36.8606 -36.7744 -36.7744 -36.7744 -36.7744 -36.5222 -36.5222 -36.5222 -36.5222 -36.5222 -36.5222 -14.6135 -14.6135 -14.6135 -14.6135 -14.5534 -14.5534 -14.2159 -14.2159 -14.2159 -14.2159 -13.9329 -13.9329 -12.6425 -12.6425 -12.6425 -12.6425 -12.6165 -12.6165 -12.4942 -12.4942 -12.1583 -12.1583 -12.1583 -12.1583 -12.0347 -12.0347 -12.0347 -12.0347 -11.9362 -11.9362 -11.4166 -11.4166 -11.4121 -11.4121 -11.4121 -11.4121 10.2573 10.2573 11.6455 11.6455 11.6455 11.6455 11.8943 11.8943 11.8943 11.8943 12.5993 12.5993 12.8988 12.8988 12.8988 12.8988 13.0183 13.0183 13.3059 13.3059 13.3059 13.3059 13.6141 13.6141 14.6036 14.6036 14.7642 14.7642 14.7642 14.7642 15.3758 15.3758 15.4631 15.4631 15.7802 15.7802 15.7802 15.7802 15.9033 15.9033 15.9033 15.9033 16.3358 16.3358 16.6168 16.6168 16.9118 16.9118 16.9118 16.9118 18.0681 18.0681 18.0681 18.0681 18.1574 18.1574 18.1574 18.1574 18.3371 18.3371 20.2446 20.2446 20.3067 20.3067 20.3067 20.3067 21.2979 21.2979 21.2979 21.2979 21.9186 21.9197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0067 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5366 PWs) bands (ev): -36.8467 -36.8467 -36.7804 -36.7804 -36.7552 -36.7552 -36.5487 -36.5487 -36.5217 -36.5217 -36.5217 -36.5217 -14.6104 -14.6104 -14.5873 -14.5873 -14.5059 -14.5059 -14.2243 -14.2243 -14.1963 -14.1963 -13.9582 -13.9582 -12.6389 -12.6389 -12.6301 -12.6301 -12.5768 -12.5768 -12.4564 -12.4564 -12.2077 -12.2077 -12.1401 -12.1401 -12.0280 -12.0280 -12.0242 -12.0242 -11.9496 -11.9496 -11.5752 -11.5752 -11.4169 -11.4169 -11.4133 -11.4133 10.5464 10.5464 11.6123 11.6123 11.6906 11.6906 11.8384 11.8384 11.8690 11.8690 12.4246 12.4246 12.8154 12.8154 12.9445 12.9445 13.0119 13.0119 13.1636 13.1636 13.2441 13.2441 13.4962 13.4962 14.8472 14.8472 14.9503 14.9503 14.9606 14.9606 15.3016 15.3016 15.6157 15.6157 15.7734 15.7734 15.8476 15.8476 15.8959 15.8959 16.3431 16.3431 16.3661 16.3661 16.6005 16.6005 16.7719 16.7719 16.8929 16.8929 18.0538 18.0538 18.1197 18.1197 18.2287 18.2287 18.2563 18.2563 18.3492 18.3493 20.2933 20.2933 20.3165 20.3165 20.4684 20.4684 20.9319 20.9319 20.9950 20.9951 21.7444 21.7449 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0190 0.0190 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5362 PWs) bands (ev): -36.8210 -36.8210 -36.7968 -36.7968 -36.6978 -36.6978 -36.6176 -36.6176 -36.5217 -36.5217 -36.5217 -36.5217 -14.6020 -14.6020 -14.5912 -14.5912 -14.3573 -14.3573 -14.2603 -14.2603 -14.1325 -14.1325 -14.0331 -14.0331 -12.6319 -12.6319 -12.6280 -12.6280 -12.4380 -12.4380 -12.3109 -12.3109 -12.3109 -12.3109 -12.0911 -12.0911 -12.0612 -12.0612 -11.9995 -11.9995 -11.9740 -11.9740 -11.9411 -11.9411 -11.4184 -11.4184 -11.4163 -11.4163 11.2639 11.2639 11.5647 11.5647 11.6409 11.6409 11.8388 11.8388 11.8651 11.8651 12.0664 12.0664 12.6382 12.6382 12.7567 12.7567 13.0946 13.0946 13.1474 13.1474 13.2308 13.2308 13.2955 13.2955 14.5708 14.5708 14.8541 14.8541 15.2564 15.2564 15.3119 15.3119 15.6919 15.6919 15.8197 15.8197 15.9168 15.9168 15.9864 15.9864 16.8583 16.8583 17.1930 17.1930 17.2229 17.2229 17.2462 17.2462 17.4816 17.4816 17.8132 17.8132 17.8733 17.8733 17.9829 17.9829 18.0404 18.0404 18.3739 18.3739 20.0332 20.0332 20.3715 20.3715 20.3943 20.3943 20.4962 20.4962 20.5736 20.5736 20.6153 20.6153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7798 0.7798 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 5373 PWs) bands (ev): -36.8335 -36.8335 -36.7724 -36.7724 -36.7510 -36.7510 -36.5513 -36.5513 -36.5462 -36.5462 -36.5217 -36.5217 -14.5995 -14.5995 -14.5307 -14.5307 -14.4946 -14.4946 -14.2195 -14.2195 -14.1927 -14.1927 -13.9820 -13.9820 -12.6418 -12.6418 -12.5818 -12.5818 -12.5601 -12.5601 -12.4288 -12.4288 -12.2134 -12.2134 -12.1598 -12.1598 -12.0283 -12.0283 -12.0173 -12.0173 -11.9561 -11.9561 -11.5844 -11.5844 -11.5694 -11.5694 -11.4154 -11.4154 10.8211 10.8211 11.6229 11.6229 11.6885 11.6885 11.7868 11.7868 11.8390 11.8390 12.3709 12.3709 12.7867 12.7867 12.9018 12.9018 13.0071 13.0071 13.1074 13.1074 13.1815 13.1815 13.3984 13.3984 14.7953 14.7953 15.0657 15.0657 15.1697 15.1697 15.4031 15.4031 15.7274 15.7274 15.7959 15.7959 15.9884 15.9884 16.0741 16.0741 16.2704 16.2704 16.5468 16.5468 16.6903 16.6903 16.7943 16.7943 16.9217 16.9217 17.9769 17.9769 18.1053 18.1053 18.1544 18.1544 18.3456 18.3456 18.6286 18.6286 20.0883 20.0883 20.3049 20.3049 20.4459 20.4459 20.5349 20.5349 21.0380 21.0380 21.5457 21.5458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8462 0.8462 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5386 PWs) bands (ev): -36.8114 -36.8114 -36.7795 -36.7795 -36.6990 -36.6990 -36.6185 -36.6185 -36.5487 -36.5487 -36.5219 -36.5219 -14.5976 -14.5976 -14.5156 -14.5156 -14.3533 -14.3533 -14.2513 -14.2513 -14.1424 -14.1424 -14.0519 -14.0519 -12.6414 -12.6414 -12.5618 -12.5618 -12.4161 -12.4161 -12.3111 -12.3111 -12.2926 -12.2926 -12.1295 -12.1295 -12.0587 -12.0587 -12.0180 -12.0180 -11.9642 -11.9642 -11.9328 -11.9328 -11.5787 -11.5787 -11.4169 -11.4169 11.4576 11.4576 11.5851 11.5851 11.6302 11.6302 11.8089 11.8089 11.8375 11.8375 12.1730 12.1730 12.6189 12.6189 12.8227 12.8227 13.0246 13.0246 13.0842 13.0842 13.1783 13.1783 13.2772 13.2772 14.4544 14.4544 14.6586 14.6586 15.4774 15.4774 15.6039 15.6039 15.8123 15.8123 15.9713 15.9713 16.0748 16.0748 16.3094 16.3094 16.5648 16.5648 16.9651 16.9651 17.2060 17.2060 17.3635 17.3635 17.5109 17.5109 17.8955 17.8955 18.0145 18.0145 18.0664 18.0664 18.1580 18.1580 18.8016 18.8016 19.8225 19.8225 19.8707 19.8707 20.0538 20.0538 20.3040 20.3040 20.5897 20.5897 21.0824 21.0824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.2580 0.2580 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5354 PWs) bands (ev): -36.8040 -36.8040 -36.7274 -36.7274 -36.6909 -36.6909 -36.6283 -36.6283 -36.6081 -36.6081 -36.5216 -36.5216 -14.5980 -14.5980 -14.3717 -14.3717 -14.3250 -14.3250 -14.2416 -14.2416 -14.1610 -14.1610 -14.1054 -14.1054 -12.6422 -12.6422 -12.3921 -12.3921 -12.3496 -12.3496 -12.3007 -12.3007 -12.2636 -12.2636 -12.1826 -12.1826 -12.0740 -12.0740 -12.0527 -12.0527 -11.9843 -11.9843 -11.9363 -11.9363 -11.8918 -11.8918 -11.4188 -11.4188 11.5024 11.5024 11.5344 11.5344 11.7583 11.7583 11.8328 11.8328 12.0605 12.0605 12.3276 12.3276 12.6003 12.6003 12.8772 12.8772 12.9320 12.9320 13.0334 13.0334 13.1678 13.1678 13.3133 13.3133 14.0493 14.0493 14.1983 14.1983 15.8929 15.8929 15.9681 15.9681 16.0692 16.0692 16.1128 16.1128 16.4679 16.4679 16.5801 16.5801 16.7244 16.7244 16.8123 16.8123 17.0321 17.0321 17.4695 17.4695 17.9201 17.9201 17.9661 17.9661 18.0661 18.0661 18.3159 18.3159 18.8722 18.8722 19.2959 19.2959 19.3869 19.3869 19.5088 19.5088 19.6689 19.6689 19.8284 19.8284 20.0388 20.0388 20.2112 20.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9242 0.9242 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5353 PWs) bands (ev): -36.8183 -36.8183 -36.7561 -36.7561 -36.7560 -36.7560 -36.5509 -36.5509 -36.5509 -36.5509 -36.5447 -36.5447 -14.5295 -14.5295 -14.5267 -14.5267 -14.4886 -14.4886 -14.2103 -14.2103 -14.1958 -14.1958 -14.0042 -14.0042 -12.6201 -12.6201 -12.5501 -12.5501 -12.5498 -12.5498 -12.4061 -12.4061 -12.2096 -12.2096 -12.1765 -12.1765 -12.0491 -12.0491 -11.9970 -11.9970 -11.9652 -11.9652 -11.6074 -11.6074 -11.5723 -11.5723 -11.5532 -11.5532 11.0800 11.0800 11.6619 11.6619 11.6655 11.6655 11.7470 11.7470 11.7908 11.7908 12.3766 12.3766 12.8122 12.8122 12.8627 12.8627 12.9241 12.9241 13.0881 13.0881 13.1211 13.1211 13.2894 13.2894 14.8709 14.8709 15.1882 15.1882 15.2803 15.2803 15.6674 15.6674 15.7900 15.7900 15.9240 15.9240 16.0477 16.0477 16.0785 16.0785 16.1772 16.1772 16.5802 16.5802 16.6767 16.6767 16.8119 16.8119 17.2398 17.2398 18.0712 18.0712 18.0978 18.0978 18.1862 18.1862 18.4870 18.4870 18.5201 18.5201 19.8569 19.8569 19.8964 19.8964 20.4230 20.4230 20.8281 20.8281 20.8451 20.8451 21.3889 21.3890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0053 0.0053 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5363 PWs) bands (ev): -36.7921 -36.7921 -36.7707 -36.7707 -36.7003 -36.7003 -36.6190 -36.6190 -36.5497 -36.5497 -36.5480 -36.5480 -14.5221 -14.5221 -14.5098 -14.5098 -14.3499 -14.3499 -14.2438 -14.2438 -14.1521 -14.1521 -14.0694 -14.0694 -12.6106 -12.6106 -12.5365 -12.5365 -12.3968 -12.3968 -12.3082 -12.3082 -12.2788 -12.2788 -12.1411 -12.1411 -12.0793 -12.0793 -12.0102 -12.0102 -11.9715 -11.9715 -11.9339 -11.9339 -11.6004 -11.6004 -11.5554 -11.5554 11.5625 11.5625 11.6094 11.6094 11.6579 11.6579 11.7834 11.7834 11.8422 11.8422 12.2859 12.2859 12.6467 12.6467 12.8178 12.8178 12.9756 12.9756 13.0447 13.0447 13.1210 13.1210 13.1544 13.1544 14.5749 14.5749 14.8065 14.8065 15.6448 15.6448 15.7468 15.7468 15.9590 15.9590 15.9941 15.9941 16.1448 16.1448 16.4071 16.4071 16.5720 16.5720 16.6886 16.6886 17.1426 17.1426 17.5489 17.5489 17.6889 17.6889 17.8777 17.8777 17.9893 17.9893 18.2198 18.2198 18.4408 18.4408 18.7457 18.7457 19.3495 19.3495 19.5693 19.5693 20.1930 20.1930 20.2912 20.2912 20.7020 20.7020 20.9321 20.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6889 0.6889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5377 PWs) bands (ev): -36.7784 -36.7784 -36.7227 -36.7227 -36.6939 -36.6939 -36.6272 -36.6272 -36.6111 -36.6111 -36.5492 -36.5492 -14.5161 -14.5161 -14.3639 -14.3639 -14.3276 -14.3276 -14.2373 -14.2373 -14.1726 -14.1726 -14.1198 -14.1198 -12.5900 -12.5900 -12.3882 -12.3882 -12.3377 -12.3377 -12.2912 -12.2912 -12.2639 -12.2639 -12.1650 -12.1650 -12.0993 -12.0993 -12.0302 -12.0302 -11.9983 -11.9983 -11.9543 -11.9543 -11.8954 -11.8954 -11.5763 -11.5763 11.5350 11.5350 11.5690 11.5690 11.6955 11.6955 11.7669 11.7669 12.2269 12.2269 12.4561 12.4561 12.6586 12.6586 12.8003 12.8003 12.8840 12.8840 13.0063 13.0063 13.0714 13.0714 13.0882 13.0882 14.5098 14.5098 14.6370 14.6370 15.8854 15.8854 15.9368 15.9368 16.1664 16.1664 16.2756 16.2756 16.4275 16.4275 16.5206 16.5206 16.5976 16.5976 16.9873 16.9873 17.0212 17.0212 17.5151 17.5151 17.8357 17.8357 18.0020 18.0020 18.2273 18.2273 18.4559 18.4559 18.6679 18.6679 18.8095 18.8095 19.1957 19.1957 19.3860 19.3860 19.8760 19.8760 20.1375 20.1375 20.2074 20.2074 20.5354 20.5355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4662 0.4662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5400 PWs) bands (ev): -36.7192 -36.7192 -36.7027 -36.7027 -36.7026 -36.7026 -36.6234 -36.6234 -36.6234 -36.6234 -36.6146 -36.6146 -14.3531 -14.3531 -14.3418 -14.3418 -14.3308 -14.3308 -14.2254 -14.2254 -14.2068 -14.2068 -14.1688 -14.1688 -12.4576 -12.4576 -12.3476 -12.3476 -12.2964 -12.2964 -12.2784 -12.2784 -12.2593 -12.2593 -12.1351 -12.1351 -12.1169 -12.1169 -12.0463 -12.0463 -12.0188 -12.0188 -12.0028 -12.0028 -11.9138 -11.9138 -11.8852 -11.8852 11.5782 11.5782 11.5793 11.5793 11.6518 11.6518 11.6530 11.6530 12.5623 12.5623 12.6930 12.6930 12.7300 12.7300 12.7639 12.7639 12.7895 12.7895 12.8925 12.8925 12.9550 12.9550 12.9821 12.9821 15.1051 15.1051 15.4001 15.4001 15.5216 15.5216 15.8936 15.8936 16.0437 16.0437 16.3434 16.3434 16.6984 16.6984 16.7120 16.7120 16.7847 16.7847 16.8640 16.8640 17.1593 17.1593 17.1849 17.1849 17.9123 17.9123 17.9969 17.9969 18.4669 18.4669 18.6726 18.6726 18.8006 18.8006 18.8189 18.8189 19.2056 19.2056 19.2403 19.2403 19.8017 19.8017 19.8100 19.8100 20.4793 20.4793 20.6408 20.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.5583 0.5583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.0001 ev ! total energy = -878.59067934 Ry Harris-Foulkes estimate = -878.59067934 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.66277949 Ry hartree contribution = 105.89091823 Ry xc contribution = -174.98723469 Ry ewald contribution = -732.83052000 Ry smearing contrib. (-TS) = -0.00106338 Ry convergence has been achieved in 10 iterations Writing output data file Nb3Au.save init_run : 1.94s CPU 2.07s WALL ( 1 calls) electrons : 47.51s CPU 49.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.60s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 40.59s CPU 41.11s WALL ( 10 calls) sum_band : 5.34s CPU 5.98s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.54s CPU 2.30s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 210 calls) cegterg : 38.88s CPU 39.34s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.97s WALL ( 100 calls) addusdens : 0.66s CPU 1.26s WALL ( 10 calls) Called by *egterg: h_psi : 19.70s CPU 19.96s WALL ( 526 calls) s_psi : 2.95s CPU 2.99s WALL ( 526 calls) g_psi : 0.05s CPU 0.04s WALL ( 416 calls) cdiaghg : 13.48s CPU 13.60s WALL ( 516 calls) cegterg:over : 1.45s CPU 1.48s WALL ( 416 calls) cegterg:upda : 1.26s CPU 1.28s WALL ( 416 calls) cegterg:last : 0.40s CPU 0.41s WALL ( 100 calls) cdiaghg:chol : 0.90s CPU 0.86s WALL ( 516 calls) cdiaghg:inve : 0.59s CPU 0.63s WALL ( 516 calls) cdiaghg:para : 1.24s CPU 1.16s WALL ( 1032 calls) Called by h_psi: h_psi:vloc : 15.40s CPU 15.56s WALL ( 526 calls) h_psi:vnl : 4.26s CPU 4.34s WALL ( 526 calls) add_vuspsi : 2.38s CPU 2.39s WALL ( 526 calls) General routines calbec : 2.56s CPU 2.64s WALL ( 626 calls) fft : 0.18s CPU 0.19s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 16.65s CPU 16.86s WALL ( 161360 calls) interpolate : 0.06s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 5.93s CPU 5.88s WALL ( 161769 calls) PWSCF : 52.51s CPU 55.46s WALL This run was terminated on: 13:34:11 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=