[Pw_forum] mixing of pseudopotentials

[Eyvaz Isaev]

Hi, 

You can mix any pseudopotential  with consistent DFT type. 

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: Guda Karthik <karthik.guda at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Tue, August 3, 2010 3:02:39 AM
Subject: [Pw_forum]  mixing of pseudopotentials


Hi,

     I am doing calculations on NiTi and I am using the following two 
pseudopotentials:

     Ti.pbe-sp-van_ak.UPF
     Ni.pbe-nd-rrkjus.UPF

     Both are USPPs and are generated for the PBE flavor of DFT. But the Ni 
pseudopotential description (quantum espresso website) says non-linear core 
correction and the Ti pseudopotential does not. Can someone please suggest if I 
am mixing these pseudopotentials in the right way?



regards,
Karthik Guda
Graduate Student
Materials Engineering
Purdue University


      
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