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 <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100803/8b4400a1/attachment.htm
