[Pw_forum] pseudopotential for compounds

[Eyvaz Isaev]

Dear Bayo,

There is NO pseudopotential for a compound, it is for an element! So, you can 
use pseudopotentials from QE website for Al and O. Which one is your choice. 
Play around with different pseudo to understand basics of DFT.

 
Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: bayo mus <abmus911 at yahoo.ie>
To: pw_forum at pwscf.org
Sent: Wed, August 4, 2010 8:25:36 AM
Subject: [Pw_forum] pseudopotential for compounds


Dear QE users
Still learning pseudopotential  I want to ask if QE can generate pseudopotential 
for compounds e.g AlO3 Pls refer me to any tutorials if it is possible this is 
very important to me.

Thanks

Musari A. A


      
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