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 |
bi2te3lmbj.struct
Description: Binary data
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
