[Pw_forum] W full relativistic pseudopotential

[程迎春]

Dear Zhe,
Many thanks. It is very helpful.
Best,
Yingchun

2012/9/7 GAO Zhe <flux_ray12 at 163.com>:
> Dear Yingchun:
> Few days ago, Prof. Marzari provided the compiled "pslib" in this maillist.
> Any one can download them at:
> http://theossrv1.epfl.ch/index.php?n=Main.Links
> For example, in rel-pbe, you can find W.rel-pbe-spn-rrkjus.UPF, the basic
> information of this file is:
>              author="ADC"
>              date="15Jun2012"
>              comment=""
>              element=" W"
>              pseudo_type="USPP"
>              relativistic="full"
>              is_ultrasoft="T"
>              is_paw="F"
>              is_coulomb="F"
>              has_so="T"
>              has_wfc="F"
>              has_gipaw="F"
>              paw_as_gipaw="F"
>              core_correction="T"
>              functional="PBE"
>
> --
> GAO Zhe
> CMC Lab, Materials Science & Engineering Department,
> Seoul National University, South Korea
>
>
>
> At 2012-09-07 17:00:32,"程迎春" <yccheng.nju at gmail.com> wrote:
>>Dear All,
>>I need W full relativistic pseudopotential to check the spin-orbital
>>effect on band structure.
>>However, I found that there is no such pseudopotential in QE
>>pseudolist and pslibrary0.2.5.
>>Would you please kindly help me to solve this problem?
>>Thank you in advance.
>>Best,
>>--
>>Y. C. Cheng
>>Department of Physics
>>Nanjing University
>>Nanjing 210093
>>P. R. China
>>Tel: 86-25-83592907
>>Email: yccheng.nju at gmail.com
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>
>
>
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-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com