Hello Dear everyone
I need to determine kpoint for example for the convergence of the system for a case, the problem is here that every time to get a simple kpoint I have to run the whole program(task 0) from scratch. I want to know that is there any simpler way like WIEN2K code that has (kgen) for this mean or not?
sincerely yours
farhad
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Hello Dear everyone
I need to determine kpoint for example for the convergence of the system for a case, the problem is here that every time to get a simple kpoint I have to run the whole program(task 0) from scratch. I want to know that is there any simpler way like WIEN2K code that has (kgen) for this mean or not?
sincerely yours
farhad
Dear Farhad,
Set maxscl to 0, or to 1 - the latter will result in 1 SCF loop.
Best regards.
Andrew
Dear Andrew
thank you very much, your answer helped me a lot,
Best regards.
Farhad