[QE-users] Regarding GGA+U+SOC implementation in Quantum espresso code.

[Paolo Giannozzi]

Looks clear to me. GGA+U is sometimes hard to converge, non collinear
calculations are notoriously hard to converge, hard + hard = very hard

Paolo

On Wed, Mar 3, 2021 at 2:29 PM SOUMYAKANTA PANDA via users <
users at lists.quantum-espresso.org> wrote:

> Thanks for the reply.
> yes it is converged without taking SOC. But, when i am trying to switch on
> the SOC it shows: convergence not
> achieved after iterations.
>
> Best Regards,
> Soumyakanta Panda
> Research Scholar
> Nano Magnetism and Magnetic Materials Laboratory
> IIT Bhubaneswar
>
>
> On Wed, Mar 3, 2021 at 6:54 PM Matteo Cococcioni <
> matteo.cococcioni at unipv.it> wrote:
>
>> Dear Soumyakanda,
>>
>> from a very quick look at your input it seems fine to me. Does it crash
>> after some iterations or right at the start?
>> do you get convergence if you switch off the U or the SOC?
>>
>> Good luck,
>>
>> Matteo
>>
>>
>> Il giorno mer 3 mar 2021 alle ore 11:17 SOUMYAKANTA PANDA via users <
>> users at lists.quantum-espresso.org> ha scritto:
>>
>>> Hi users,
>>> I am trying to calculate the band structure and density of states by
>>> using GGA+U+SOC for the sriro3 compound.
>>> however
>>> i
>>> am getting
>>> an error message like :  Internal error, convergence  has not been
>>> achieved.
>>> Is GGA+U+SOC implemented on Quantum espresso ?
>>> here i am attaching my input file kindly tell me the path
>>> to
>>> get the solutions.
>>>
>>> Best Regards,
>>> Soumyakanta Panda
>>> Research Scholar
>>> Nano Magnetism and Magnetic Materials Laboratory
>>> IIT Bhubaneswar
>>>
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>>
>>
>>
>> --
>> Matteo Cococcioni
>> Department of Physics
>> University of Pavia
>> Via Bassi 6, I-27100 Pavia, Italy
>> tel +39-0382-987485
>> e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
>>
>
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-- 
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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