Choosing hgrid parameter

Asked by Asif Iqbal

Dear Developers,

What is tha optimum value for choosing hgrid parameter. As, I understood we can have a look at pseudo potential (PSP) files and look for "Rloc" and among those choose the minimum. But if we do that for Hydrogen it is 0.2 so every calculation will always be expensive. What is the correct approach? We can do the convergence analysis but how to know from the PSP files.

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Luigi Genovese (luigi-genovese) said :
#1

Dear Asif,

you should take rouchly the _double_ of this value (or a little less).

Therefore, for precise calculation 0.35 would be fine.
Just perform a convergence study on your case according to the following tutorial:

http://bigdft.org/Wiki/index.php?title=Basis-set_convergence

Best

Luigi

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