[Pw_forum] Ti4+ Pseudopotential

[Thomas Brumme]

Dear Manu,

I would say, that it is usually a bad sign if there are nodes which 
shouldn't be there, but I could be wrong...
In general, the user manual of the atomic code already gives a nice 
overview. Important question would be:

Are the eigenenergies well reproduced, especially for the state you want?
How do the logarithmic derivatives look like?
What about ghost states?

Note, that the pseudo could be too biased if you use +4 state to create 
it; it is definitely less transferable...
Can you provide your input?

Regards

Thomas


On 08/27/2016 09:06 PM, Manu Hegde wrote:
> 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 
> <mailto: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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-- 
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: Thomas.Brumme at mpsd.mpg.de

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