Could you show how the total energy and distance charge evolve during
the iterations of the lmBJ-SOC calculation (grep for :ENE and DIS in
case.scf)?
Before using lmBJ-SOC, did you succeed to converge a calculation on your
system using another method, like GGA-PBE or lmBJ without SOC? If yes,
have you tried to start the lmBJ-SOC calculation by using the electron
density (case.clmsum) and kinetic-energy density (case.tausum) obtained
from such a previous calculation that converged?
On 22.07.2023 05:47, Burhan Ahmed wrote:
Dear experts, I am doing an scf calculation taking lmbj potential. My
system is a slab of 6ql with a vacuum of 40 ang along c-axix. Whenever
I try to run the scf calculation including SOC, after 999 iteration
the scf is still not converged. I have analyzed the scf file, it shows
the fluctuating nature. At first the selected Rmt was 2.5 then I
reduces it to 2.34 and again convergence failed after 999 cycle. I
have included -hdlo and -lvns 8 switch in init_lapw as it shows heavy
atom. I am attaching the case.struct file. Hoping for any
suggestion/solution.
Regards
Burhan Ahmed
Research Scholar, AUS
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
