How to add a Supercell to ABINIT i/p file
Posted: Mon Feb 10, 2014 8:42 am
Dear Sir,
Before opening this new topic, I searched on the same forum for this question, but could not understand the answer to it. Please tell me if I have a sample say a 10 X 10 Angs. Graphene sheet (unsaturated), then how should I add its supercell to ABINIT i/p file. I know how to shrink it to primitive one. But I fail to understand how should i use these coordinates now and make the same 10 X 10 Angs sample using the ABINIT i/p file. I usually use Avogadro to make a sample CIF file.
Please help me understand this supercell concept and its addition to the i/p file. Also my idea to add the entire coordinates to i/p file earlier was to reduce the number of k-points. But now if the coordinates added to the i/p file are primitive, then DOES this make calculations MORE CPU taxing (as k-points will be large)?
I would be really grateful if anybody could provide me the corrected i/p file.
Regards,
Before opening this new topic, I searched on the same forum for this question, but could not understand the answer to it. Please tell me if I have a sample say a 10 X 10 Angs. Graphene sheet (unsaturated), then how should I add its supercell to ABINIT i/p file. I know how to shrink it to primitive one. But I fail to understand how should i use these coordinates now and make the same 10 X 10 Angs sample using the ABINIT i/p file. I usually use Avogadro to make a sample CIF file.
Please help me understand this supercell concept and its addition to the i/p file. Also my idea to add the entire coordinates to i/p file earlier was to reduce the number of k-points. But now if the coordinates added to the i/p file are primitive, then DOES this make calculations MORE CPU taxing (as k-points will be large)?
I would be really grateful if anybody could provide me the corrected i/p file.
Regards,