How we can run 2D structure calculations on WEIN2K. Can anyone provide me pdf file regarding calculations of 2D material?

29 August 2021 1 7K Report

Basically, I have start calculations on WEIN2K for 2D structure but i was troubling in an issue of force convergence. I can not run SCF by using min_lapw command due to not convergence of force.

Guilherme Da Silva Lopes Fabris

Dear Mazia Asghar , did you confirm that your structure is well constructed? usually this error happens when there are some structural errors like bonds/positions. Can you show us part of your input and the output error?

Best regards,

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