[Pw_forum] LDA norm-conserving pseudopotential for Fe

[Ren PJ]

On Tue, 13 Sep 2011 12:11:07 +0300
helen at fh.huji.ac.il wrote:

> Dear QE users,
> I need a LDA norm-conserving pseudopotential for Fe, and later for  
> transition metals in general. In the quantum-espresso library I
> found a PBE norm-conserving pseudo-potential :
> Fe.pbe-sp-mt_gipaw.UPF . Does anyone know where I can obtain a LDA
> norm-conserving Fe pseudo-potential, in a format which pwscf can use?
> (I saw there are libraries in a different format in abinit.org)
> Thank you for your help,
> Dr. Helen Eisenberg,
> Post-doc, Fritz-Haber Research Center, Hebrew University, Jerusalem
> 
> 
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Dear Helen
If you have a abinit format PP, you can convert it to pwscf format by
the tools fhi2upf in upftools/ directory. I suggest you read
http://www.quantum-espresso.org/pseudo-notes.php for more information.

Good luck!

Pengju Ren