[Pw_forum] Re: Ga 3d core electrons as valence electrons (fhi2upf)

[Yanming ma]

Hi

Yes, the PPc.x was replaced by the fhi2upf in upftools. I have a quick look 
on the fhi2upf. Actually, it is similar with PPc.x.

One thing  you should be careful is to set the local potential. This is 
decided during your ghost test in FHI PP generation.
Others is quite straightforwad.

good luck


Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6





>From: "Lu Frederic" <lucre at ms1.hinet.net>
>Reply-To: pw_forum at pwscf.org
>To: "PW_forum" <pw_forum at pwscf.org>
>Subject: [Pw_forum] Re: Ga 3d core electrons as valence electrons (fhi2upf)
>Date: Mon, 22 Sep 2003 10:56:08 +0800
>
>Dear Dr. Ma and PWscf users,
>
>I have check all of PWscf after version 1.0, I can't find any information
>(include source codes and Makefile) with respect to PPc.x.
>Would you please provides more information in detail.
>
>By the way, I have done PP files using fhi98PP with no core correction
>included
>  in my previous work, and the result just you have seen.
>
>Thank you!
>
>
>Lu Fu-Fa, 09/22/2003
>
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>Pw_forum at pwscf.org
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