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.
Fat band calculation with HGH
Moderator: bguster
Fat band calculation with HGH
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.
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.
Re: Fat band calculation with HGH
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
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