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GW precision
Posted: Fri May 23, 2025 12:21 pm
by sohan
Dear Sir,
Do we need to do G0W0 calculation in single precision or double precision?
regards
sohan
Re: GW precision
Posted: Sat May 24, 2025 7:26 am
by Daniele Varsano
Dear Sohan,
considering the overall precision of the method, single precision is the default and it is usually enough.
Best,
Daniele
Re: GW precision
Posted: Wed May 28, 2025 7:28 pm
by 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
Re: GW precision
Posted: Thu May 29, 2025 7:26 am
by 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
Re: GW precision
Posted: Thu May 29, 2025 10:45 am
by 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?
Re: GW precision
Posted: Fri May 30, 2025 7:43 am
by 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