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Fe_afm.pwi
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Fe_afm.pwi
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! 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