[Wien] calculation with lmbj potential

[fabien.tran at vasp.at]

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
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