[Pw_forum] Ti4+ Pseudopotential

[Paolo Giannozzi]

On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme <thomas.brumme at mpsd.mpg.de>
wrote:


> I would say, that it is usually a bad sign if there are nodes which
> shouldn't be there, but I could be wrong...
>
... but you aren't: pseudized atomic wavefunctions should be nodeless

Paolo

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> 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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> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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