For example I have compound AB, now I want to choose pseudopotential for AB. In pseudopotential library it contains A-pv, A_sv or simply A and same for B material B_sv, B-pv and others etc.
How will choose pseudopotential for AB compound. Is there any strong rule or we can choose any pseudopotential or depends on properties what you want to calculate ?
Hi,
I guess that if you have a compound AB, you don't need to create or search for a new pseudopotential for the specific compound, but just to use that ones already provided by the library for the independent species involved, A and B. The choice of a specific pseuodpotential, then it will depend by the case.
Usually it's common choice the use of Ultrasoft Pseudopotential. Furthermore, you have to look if your case need to deal with a full relativistic pseudopotential or not and other options that change the choice.
Best,
A.
Hi,
Actually ultrasoft pseudopotential have been discontinued from the most recent VASP distributions. The developers now only deliver PAW pseudopotentials.
I would agree with Angelo that the choice of pseudopotential has to be done on a case by case basis and sometimes this could be tricky because you do not always know when to include semicore electrons in the valence and basically this depends on the type of bonding you have in the material.
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