[Pw_forum] VASP pseudo potentials

[Giovanni Cantele]

If you download pslibrary, PAW pseudo potentials for all elements are available to Quantum-ESPRESSO calculations (http://www.qe-forge.org/gf/download/frsrelease/147/493/pslibrary.1.0.0.tar.gz <http://www.qe-forge.org/gf/download/frsrelease/147/493/pslibrary.1.0.0.tar.gz>), both LDA and GGA. Such a library contains automatic scripts that call the ld1.x code to produce the pseudo potentials you need, for which the input files of ld1.x are all available.

I’ve experience of comparison of VASP calculations with Quantum-ESPRESSO for just one system (so not statistically meaningful!!!), but in that case the comparison were not only qualitative, as it should be and I would expect!!!!


> On 17 Jul 2015, at 06:53, James Mao <xjamesmao at gmail.com> wrote:
> 
> Dear All,
>  
> I would like to confirm calculation results from VASP using QE (qualitatively, but as quantitatively as possible). To achieve this purpose I need use pseudo potentials as similar as possible from each other. I do realize it is not allowed to directly convert VASP pseudo potentials into UPF. I am wondering, which available sets of UPF are most similar to VASP's build-in pseudo potentials (PAW-GGA, PAW-LDA, PAW-PBE)? If they are not available, can anyone give me some possible suggestion of using LD1.X to produce them?
>  
> Thank you very much!
>  
> James
>  
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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