It is easy to perform calculations for compounds with known structures. But if we need to substitute other atoms reducing the content of one atom, it becomes hard for me to relax that structure. As I am a beginner for theoretical studies using QE codes with little experience, I welcome it if anyone can collaborate to work on it with me or at least can show me the right way to perform it.
Hi Sanjay Sharma,
There are several chemical and crystallographical considerations for the substitution of an atom in the host material.
It is better to share your input for more discussion.
Dear Sanjay Sharma ,
It is likely normal that "... to substitute other atoms reducing the content of one atom, it becomes hard for me to relax that structure". You can consider increasing the force threshold or reducing mixing beta to 0.1 - 0.3 (do not use a large value) or increasing the smearing value to 0.01 (using a lower value could make the calculation time longer).
Also, you can consider using a small k point mesh (but I suggest to not use too low k points mesh, such 1 x 1 x 1).
However, chemical and crystallographical considerations for the substitution of an atom in the host material are also important, as suggested by Yavar.
Best
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