[QE-developers] PBEsol-paw pps

[Nicola Marzari]

Dear Manisha,


also, to add to Paolo - what you need are accurate pseudopotentials, not 
necessarily PAW. PAW is needed to do, e.g., NMR (using the GIPAW 
method); in all other cases, it can be a very accurate and 
computationally inexpensive approach, but you can have good or bad ones, 
as you can have good and bad ultrasoft or norm-conserving pseudopotentials.

Also note that your sentence "I used PBE-PAW but for better accuracy for 
solids, I used PBesol functional but USPP pps. It gave me reduced values 
of polarisation than PBE-PAW. I am sure PBesol-PAW would work fine." is 
a bit mixed up.

All-electron calculations with PBE or PBEsol will give different results 
- not evident which one is closer to reality. Pseudopotential 
calculations (norm-conserving, ultrasford, PAW) in principle should give 
the same results of all-electron calculations, but they might not, 
depending on how good or bad the pseudo is.

Here is a good summary of the topic:
https://www.nature.com/articles/s42254-023-00655-3

				nicola


On 22/01/2024 15:25, MANISHA BANSAL wrote:
> Dear sir/mam,
> 
> I am a 4th year PhD student in IISER Trivandrum, Kerala, India.
> 
> I am looking for PBEsol-PAW pseudopotential files. I couldn't find La 
> and Ru. I checked other websites other than Quantum espresso too.
> 
> Could you please provide me with them if you have them? I am in the 
> middle of my project. I used PBE-PAW but for better accuracy for solids, 
> I used PBesol functional but USPP pps. It gave me reduced values of 
> polarisation than PBE-PAW. I am sure PBesol-PAW would work fine.
> 
> Looking forward to hearing from you.
> 
> Kind regards,
> Manisha Bansal
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact