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.



Burhan Ahmed

Research Scholar, AUS


Attachment: bi2te3lmbj.struct
Description: Binary data

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