! Slightly modified from ! https://gitlab.com/QEF/material-for-ljubljana-qe-summer-school/-/raw/master/Day-1/example5.Fe/pw.fe_afm.scf.in &CONTROL prefix='fe', !pseudo_dir = 'directory with pseudopotentials', !outdir = 'temporary directory for large files' !verbosity = 'high', / &SYSTEM ibrav = 1, celldm(1) = 5.42, nat = 2, ntyp = 2, ecutwfc = 25.0, ecutrho = 200.0, occupations='smearing', smearing='mv', degauss=0.01, nspin=2, starting_magnetization(1) = 0.6 starting_magnetization(2) = -0.6 / &ELECTRONS / ATOMIC_SPECIES # the second field, atomic mass, is not actually used # except for MD calculations Fe1 1. Fe.pbe-nd-rrkjus.UPF Fe2 1. Fe.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS crystal Fe1 0.0 0.0 0.0 Fe2 0.5 0.5 0.0 ! this is a comment that the code will ignore K_POINTS automatic 8 8 8 1 1 1