[Pw_forum] about Vanderbilt uspp

[Yue-Wen Fang]

Dear Dr. Kumar,

Thanks a lot for your comments.

Here, let me also cite some words that Prof. Vanderbilt told me

I no longer recommend using potentials in the library on my USPP
> site.  The site is there mainly to hold the generation code.
> There is now a good library of USPP potentials at
>   http://www.physics.rutgers.edu/gbrv/
> The potential files are provided so you should not need to generate
> them.


Best wishes
Fang


2017-07-24 18:30 GMT+08:00 Sonu Kumar <1009ukumar at gmail.com>:

> 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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-- 
------------------------------------------------------------------------------------------------------------
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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