Hello dear colleagues and professors
Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving??
And from where get all types of pseudos (us, nc, pbe, pbesol,......)
Tanks in advance
Ultrasoft PP (USPP) shouldn't really be used anymore, if you can use PAW they will be better in most cases as USPP can be shown to be somewhat of an approximation of PAW (the difference isn't massive in most cases, but it can be significant in magnetic systems for example).
Now, making a choice between USPP/PAW and norm conserving (NCPP) is more complex and really it depends on the system and the quantity you're interested in, and the computational power you have.
For these questions and databases with various types of PPs, I suggest the following links:
https://www.quantum-espresso.org/pseudopotentials/
https://www.materialscloud.org/discover/sssp/table/efficiency
Hi Dear,
I think the choice of pseudopotential depends on the system you are studying.
Ultrasoft but if you want to obtain optical please use norm conserving
For PBE you have to use norm-conserving pseudopotentials. For LDA you have to use ultrasoft pseudopotentials. You can get the psedopotentials from the official site of quantum espresso as:
http://pseudopotentials.quantum-espresso.org/legacy_tables
1. pseudopotentials - Quantum Espresso (quantum-espresso.org)
You can use various types of pseudopotentials according to your compound and research. Use different potentials and perform test calculations. Then try to compare the results with reference papers.
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