Deal all, I want to calculate defect properties (i.e. formation energies and migration barriers, ...) in vanadium using DFT- Quantum Espresso, and I am wondering which of the available pseudo-potentials is appropriate for this kind of calculations.
Dear Afshin,
Did you have a look in the PSLibrary, http://www.quantum-espresso.org/pseudopotentials/pslibrary/ ?
Greetings from Paris,
apsi
Dear Ari,
Thank you very much. But my inquiry was, " how to select an appropriate type of pseudo-potential between all the possible ones, to calculate defect properties", e.g. in PSlibrary we can use either ultrasoft, paw, coloumbic, ... type PS, but which of them will produce better results. I wonder is there any specific standard?
Greetings from Tehran,
Afshin
Hi Afshin,
The best pseudopotential is the one that best reproduces known properties of the system of interest.
- Adib
- Badges
- Science topic
- Similar topics
- Engineering
- Materials Engineering