&CONTROL title = 'Ni3Al-LAT' , calculation = 'relax' , restart_mode = 'from_scratch' , outdir = './temp/', pseudo_dir = '/home/test1/pseudo' , prefix = 'Nickel', tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 0, celldm(1) = 6.704 nat = 40, ntyp = 2, nspin = 2, starting_magnetization(1)=0.7 ecutwfc = 25, ecutrho = 200, occupations='smearing', smearing='fermi-dirac', degauss=0.003, nbnd = 195 / &ELECTRONS electron_maxstep = 300 mixing_mode = 'local-TF' diagonalization='cg' conv_thr = 1.0D-6 mixing_beta = 0.1, mixing_ndim = 5, / &IONS / ATOMIC_SPECIES Ni 58.69 Ni.pbe-nd-rrkjus.UPF Al 26.982 Al.pbe-rrkj.UPF CELL_PARAMETERS {cubic} 1 0 0 0 1 0 0 0 10 ATOMIC_POSITIONS {crystal} Ni 0.000 0.000 0.000 Ni 0.5 0.5 0.0 Ni 0.5 0.0 0.05 Ni 0.0 0.5 0.05 Ni 0.000 0.000 0.100 Ni 0.5 0.5 0.1 Ni 0.5 0.0 0.15 Ni 0.0 0.5 0.15 Ni 0.000 0.000 0.200 Ni 0.5 0.5 0.2 Ni 0.5 0.0 0.25 Ni 0.0 0.5 0.25 Ni 0.000 0.000 0.300 Ni 0.5 0.5 0.3 Ni 0.5 0.0 0.35 Ni 0.0 0.5 0.35 Ni 0.000 0.000 0.400 Ni 0.5 0.5 0.4 Ni 0.5 0.0 0.45 Ni 0.0 0.5 0.45 Al 0.000 0.000 0.500 Ni 0.5 0.5 0.5 Ni 0.5 0.0 0.55 Ni 0.0 0.5 0.55 Al 0.000 0.000 0.600 Ni 0.5 0.5 0.6 Ni 0.5 0.0 0.65 Ni 0.0 0.5 0.65 Al 0.000 0.000 0.700 Ni 0.5 0.5 0.7 Ni 0.5 0.0 0.75 Ni 0.0 0.5 0.75 Al 0.000 0.000 0.800 Ni 0.5 0.5 0.8 Ni 0.5 0.0 0.85 Ni 0.0 0.5 0.85 Al 0.000 0.000 0.900 Ni 0.5 0.5 0.9 Ni 0.5 0.0 0.95 Ni 0.0 0.5 0.95 K_POINTS automatic 7 7 1 0 0 0