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@lists.quantum-espresso.org> wrote:
> Thanks for the reply.
> yes it is converged
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
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 <
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
