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

[Matteo Cococcioni]

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
>
> ------------------------------
> *Disclaimer: *This email and any files transmitted with it are
> confidential and intended solely for the use of the individual or entity to
> whom they are addressed. If you have received this email in error please
> notify the system manager. This message contains confidential information
> and is intended only for the individual named. If you are not the named
> addressee you should not disseminate, distribute or copy this e-mail.
> Please notify the sender immediately by e-mail if you have received this
> e-mail by mistake and delete this e-mail from your system. If you are not
> the intended recipient you are notified that disclosing, copying,
> distributing or taking any action in reliance on the contents of this
> information is strictly prohibited.
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210303/7c76cfbd/attachment.html>