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
How to relax only neighboring atoms [SOLVED]
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ilukacevic
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Re: How to relax only neighboring atoms [SOLVED]
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
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
Re: How to relax only neighboring atoms
Thank you so much. It totally works!