Fat band calculation with HGH

structure determination,...

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zjuer
Posts: 42
Joined: Thu Feb 17, 2011 2:05 am

Fat band calculation with HGH

Post by zjuer » Wed Jul 22, 2020 6:47 am

Dear All,
Is it possible to do a fat band calculation with HGH pseudopotential? like the attached file.
I found PAW is ok for this purpose. But I have to use HGH in order to simulate alloy with mixalch.
Thanks in advance.
ss.jpg

ebousquet
Posts: 434
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Fat band calculation with HGH

Post by ebousquet » Sun Jul 26, 2020 5:30 pm

Dear zjuer,
I don't see it would be a problem with hgh pseudos, but I would advise you to use the latest and well tested pseudos from pseudodojo project, which also require lower ecut than hgh:
http://www.pseudo-dojo.org/
Best wishes,
Eric

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