<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi, <br><br>You can mix any pseudopotential with consistent DFT type. <br><br>Bests,<br>Eyvaz. <br><div> </div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Guda Karthik <karthik.guda@gmail.com><br><b><span style="font-weight: bold;">To:</span></b>
PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Tue, August 3, 2010 3:02:39 AM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] mixing of pseudopotentials<br></font><br>
<br>Hi,<br><br> I am doing calculations on NiTi and I am using the following two pseudopotentials:<br><br> Ti.pbe-sp-van_ak.UPF<br> Ni.pbe-nd-rrkjus.UPF<br><br> 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?<br>
<br><br><div class="gmail_quote">regards,<br>Karthik Guda<br></div>Graduate Student<br>Materials Engineering<br>Purdue University<br><br>
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