#10 Wrong FCC supercell

[Anonymous]

Hello,

Thanks for the great tool. I found a bug during the quantum espresso input file generation. If I use the command below, I've got BCC structure not FCC structure.
python %script_folder%\cif2cell Fe_FCC.cif -p quantum-espresso --no-reduce -o Fe_FCC_ortho.in

CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
ATOMIC_SPECIES
Fe 55.84500 Fe_PSEUDO
ATOMIC_POSITIONS {crystal}
Fe 0.000000000000000 0.000000000000000 0.000000000000000
Fe 0.500000000000000 0.500000000000000 0.500000000000000

The number of basis atoms should be 4 as far as I know.

I attached the cif file and the resulting input file.

Thank you,

Sungkwang

[Torbjörn Björkman]

Hello Sunkwang,

The cif file that you attach contains a bcc cell (symmetry_space_group_name_H-M 'I m 3 m'), and not an fcc cell. The positions you get are for a bcc cell, so everything seems in order to me.

Cheers,
Torbjörn

[Anonymous]

Torbjörn,

That's my mistake. I thought I've got FCC structure. It works fine.

Thank you,

Sungkwang

[Torbjörn Björkman]

No problemo. Happy computing!
-T

[Anonymous]