[Pw_forum] Ti4+ Pseudopotential

[Manu Hegde]

Hi Thomas,
Here is my input file, I have modified the EPFL-THEOS one. I have attached
both input and test file (out put). But I found a pw-91 GGA, one which is
verified by Paolo. It has a valence configuration of [Ar] 3d2 4s0, which is
close to Ti4+. I started using the same.

One I have attached is PBE and my relax calculations did not converge.

Regards,
Manu
(University of Waterloo)

On Mon, Aug 29, 2016 at 7:21 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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)
>>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>> 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
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>> 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
>>
>>
>>
>> <http://pwscf.org/mailman/listinfo/pw_forum>
>
> <http://pwscf.org/mailman/listinfo/pw_forum>
>
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