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

SOUMYAKANTA PANDA sp57 at iitbbs.ac.in
Wed Mar 3 11:16:38 CET 2021


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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