[Pw_forum] The pseudopotentials.

shoutian sun sunshoutian168 at yahoo.com.cn
Thu Nov 1 09:22:32 CET 2007


>Dear all,
>There are so many pseudopotential files available in www.pwscf.org/pseudo.
>And which one is most perfect.For example Al:
>Al.pbe-rrkj.UPF                      Al.pz-vbc.UPF              Al.pbe-n-van.UPF >Al.pw91-n-van.UPF        Al.blyp-n-van_ak.UPF             Al.bp-n-van_ak.UPF
>
>The troubleshooting in the manual said that ' maybe your system does have >negative or strange phonon frequencies with the approximations you used '.
> 
>Could anyone tell me which pseudopotential I have to choose if I encountered the >problems.    Thank you so much.
>Regurds



       
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