[Pw_forum] W full relativistic pseudopotential

[GAO Zhe]

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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