[Pw_forum] about Vanderbilt uspp

[Sonu Kumar]

I guess you can use the information given in the headers for different
cutoff radii used for pseudoization and number of angular momentum
components
used for a pseudoized state. For more information, see the documentation of
USPP.

bests, sonu


*===============================================*
With kind regards,
Dr. S Kumar, Post doctoral fellow
Physical Sciences and Engineering  Divison,
IBN Sina Building, KAUST,
Thuwal, KSA
*===============================================*

On Sun, Jul 23, 2017 at 2:51 PM, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:

> Dear all,
>
> I downloaded the uspp-736.tar.gz, and got runatom.x through compiling in
> *SOURCE*. However, I found only few elements were included in the
> directory *WORK*, for example, the pseudopotential generation files for
> manganese (Mn) was not found. Do I need prepare the generation files by
> myself for Mn?
>
> On the other hand, when downloading the UPF files from the psudopotential
> library of Quantum Espresso, we usually see such a note "Generated by
> Vanderbilt code version 7.x.x". For instance, Mn.pbe-sp-van_mit.UPF
> <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mn.pbe-sp-van_mit.UPF> could
> be found from the http://www.quantum-espresso.org/pseudopotentials/, and
> it was "Generated by Vanderbilt code version 7.3.6". I guess these
> pseudopotentials should also generated by the uspp-736.tar.gz or other
> similar code, where can I find the generation files? Could you give some
> comments? Thank you very much.
>
>
> Best wishes
> Yue-Wen Fang
> --
> ------------------------------------------------------------
> ------------------------------------------------
> Visiting academic, New York University Shanghai
> <https://shanghai.nyu.edu/>, China
> Phone: +86-18657193156 <186%205719%203156>
> Skype: Yue-Wen FANG
> Email: fyuewen at gmail.com;  yf1159 at nyu.edu
>
>
>
>
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