Norm conserving Pseupotential

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Norm conserving Pseupotential

Postby aharbilx » Mon Apr 13, 2015 7:59 pm

Dear Yambo community,

I realized that yambo works only with nc pp (no paw or us), I guess a that a recommended database can exist, can someone help me on that?
Thanks in advance.

Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
aharbilx
 
Posts: 2
Joined: Mon Apr 13, 2015 6:46 am

Re: Norm conserving Pseupotential

Postby Daniele Varsano » Mon Apr 13, 2015 10:30 pm

Dear Youssef,
you can found several nc pseudopotential in the quantum espresso website:
http://www.quantum-espresso.org/pseudopotentials/

you can have a look also here:
http://theossrv1.epfl.ch/Main/Pseudopotentials
check for the PSlibrary 0.3.1, it should contain also NC pseudos.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Daniele Varsano
 
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Re: Norm conserving Pseupotential

Postby aharbilx » Tue Apr 14, 2015 12:42 pm

Dear Daniel,

Thank you for the links, In facts, I've already works with PS library in terms of PAW and US PP.
Do you thinks that this NC PP are enough accurate to perform a quasi-particle calculation?

Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
aharbilx
 
Posts: 2
Joined: Mon Apr 13, 2015 6:46 am

Re: Norm conserving Pseupotential

Postby Daniele Varsano » Tue Apr 14, 2015 1:38 pm

Dear Youssef,

Do you thinks that this NC PP are enough accurate to perform a quasi-particle calculation?


Hard to answer, Role of the PP in QP calculations is argument of research and debates. As a matter of fact most of the codes, including Yambo, works with NC PP, and this is more or less the standard in the literature.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Daniele Varsano
 
Posts: 1974
Joined: Tue Mar 17, 2009 2:23 pm


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