# One can create a dictionary mapping keywords to values
unit_cell = {
"acell": 3*[10.217],
'rprim': [ [.0, .5, .5],
[.5, .0, .5],
[.5, .5, .0]],
'ntypat': 1,
'znucl': [14,],
'natom': 2,
'typat': [1, 1],
'xred': [ [.0, .0, .0],
[.25,.25,.25] ]
}
# and set the variables in the input file with the call:
inp.set_variables(**unit_cell)
# Alternatively, it's possible to create a dictionary on the fly with the syntax.
inp.set_variables(kptopt=1,
ngkpt=[2, 2, 2],
nshiftk=1,
shiftk=[0.0, 0.0, 0.0]
)
# To print the input to stdout use:
print(inp)
# To write the input to a file, use:
# inp.write("run.abi")
# A slightly more complicated example: input file with two datasets
