Despite multiple attempts, the calculation fails to converge. This version includes a reference to the attached input file, making it easier for others to diagnose the issue.
Hello Shashank Shekhar
I tried to replicate your calculation. But the structure I am seeing from your input is this one attached. I think that the input wasn't well built, as the structure doesn't make sense to me. What we can try is to build another one with a proper structure described. Could you show me what kind of structure you wanted to study?
Bes regards,
Ricardo Tadeu
Hi Maia,
Thank you for your reply. Actually I made this structure from Material Studio in which Fe3Ni structure is imported from material project and then plane of 211 has been cut with 2x2x4 supercell. Could you help me with this specifications.
Definitely, this input doesn't correspond to the structure described in the CIF. This image attached shows a very simple structure. I made a new input, and attached it with the pseudopotentials I used . Make the changes you want but maintain the atomic positions.
Feel free ti reply if you need more help with this
Best regards
Ricardo Tadeu.
Dear Maia
I am deeply grateful for your help. Additionally, I would like to ask if the surface in my input file corresponds to the (211) plane. Also, what considerations should I keep in mind if I substitute CH₄ onto the surface in different adsorption sites like ontop, bridge, and hollow during a vc-relax calculation and also for NEB calculation.
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