[QE-users] convergence NOT achieved after 100 iterations for spin-orbit coupling

[SOUMYAKANTA PANDA]

Hi Reem Abdel-Kader Ibrahim
It is very difficult to converge spin orbit based calculations ( very very
difficult) by taking GGA based potentials. Try to converge it by taking LDA
type flavor ( pz potentials) and in relaxation avoid soc to get quick
convergence. You can add spin-orbit in scf calculations with LDA flavor.
Try to use small value of mix beta.
Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar, India


On Sat, May 1, 2021 at 12:58 PM SOUMYAKANTA PANDA <sp57 at iitbbs.ac.in> wrote:

> Hi Reem Abdel-Kader Ibrahim
> It is very difficult to converge spin orbit based calculations ( very very
> difficult) by taking GGA based potentials. Try to converge it by taking LDA
> type flavor ( pz potentials) and in relaxation avoid soc to get quick
> convergence. You can add spin-orbit in scf calculations with LDA flavor.
> Try to use small value of mix beta.
>
>
>
> Regards,
> Soumyakanta Panda
> Research Scholar
> Nano Magnetism and Magnetic Materials Laboratory
> IIT Bhubaneswar, India
>
>
> On Fri, Mar 12, 2021 at 4:48 PM Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> On Fri, Mar 12, 2021 at 11:46 AM Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
>> wrote:
>>
>>  > - nspin:- the noncolin and nspin are conflicting flags, both should
>>>  >   not be present within the same calculation
>>>
>>
>> very true, but in practice there is no problem if both are present, as
>> long as they are consistent.
>>
>> Paolo
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
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>
>

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