ABINIT Discussion Forums

Hi,

Could anyone let me know if it is possible to relax only part of a structure? For example, I have a 4x4x4 Si supercell with 1/4th of a pore (diameter=3 nm) in a corner. I need to relax only the Si atoms near the pore. Is it possible in abinit? I have all the atom positions in Angstrom unit.

Thanks in advance.

Regards,
Mawla Boaks

Dear Mawla,

You can use 'natfix' and 'iatfix' variables to specify exactly which atoms you want to fix. The ones you do not specify will be relaxed.

Best regards,

Igor

Thank you so much. It totally works!