[Pw_forum] Ti4+ Pseudopotential

[Manu Hegde]

Hello All,
Posting again there was a typo.
I am trying to generate Ti pseudopotential with oxidation state *+4*. I
have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
When I did the PP test, i found this warning
       Warning: n=1, l=0 expected 0 nodes, found 3
       Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)

On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde <mhegde at uwaterloo.ca> wrote:

> Hello All,
>
> I am trying to generate Ti pseudopotential with oxidation state +5. I have
> assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''. When
> I did the PP test, i found this warning
>        Warning: n=1, l=0 expected 0 nodes, found 3
>        Setting wfc to zero for this iteration
>
> Is it okay to use this PP for further calculations?
>
> Thank You,
>
> Manu
>
> (University of Waterloo)
>
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