GW precision

[sohan]

Dear Sir,
Do we need to do G0W0 calculation in single precision or double precision?
regards
sohan

[Daniele Varsano]

Dear Sohan,

considering the overall precision of the method, single precision is the default and it is usually enough.

Best,

Daniele

[sohan]

Dear Sir,
I have done some g0w0 in double precision, can I continue with double precision (I know it'll take more time than single precision)?
regards
sohan

[Daniele Varsano]

Dear Sohan,

yes, sure you can do calculations in double precision. In this way you will have a better accuracy but calculation are more memory consuming.

Best,
Daniele

[sohan]

Dear Sir,
Thank you for the response. I have used the yambo_nl executable in g0w0 for some material instead of yambo. Will this create any discrepancy in output? Eagerly waiting for your kind response.
regards
Sohan

Note: I have tried with both the executable on the hBN example available on the wiki, and they give the exact same results of g0w0. So I shouldn't be worried about using yambo_nl for g0w0?

[Daniele Varsano]

Dear Sohan,

Sure, you can also use the yambo_nl for g0w0 as they are compatible. Even if it should be safe, anyway my suggestion is to use the yambo executable for further calculations.

Best,

Daniele