[Pw_forum] LDA norm-conserving pseudopotential for Fe

[Giuseppe Mattioli]

Dear Helen
A better solution: learn to generate PPs and everybody will ask you for 
collaboration...:-)
Actually (and more seriously), it should not be difficult to use the 
generation data contained into the library Fe.pbe-sp-mt_gipaw.UPF file and 
create a brand new Fe.lda-sp-mt.UPF file with ld1.x (which is the QE 
executable to generate PPs). You can find a very nice guide to the PP 
generation in

yourQE/atomic_doc/pseudo-gen.pdf

HTH

Giuseppe

On Tuesday 13 September 2011 11:11:07 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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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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