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

[SOUMYAKANTA PANDA]

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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