[Pw_forum] W full relativistic pseudopotential
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,"???" 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 >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/fb0a62db/attachment.htm
[Pw_forum] W full relativistic pseudopotential
Dear Zhe, Many thanks. It is very helpful. Best, Yingchun 2012/9/7 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,"???" 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 >>___ >>Pw_forum mailing list >>Pw_forum at pwscf.org >>http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com
[Pw_forum] W full relativistic pseudopotential
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
