[gpaw-users] Using atompaw datasets in gpaw

[Ask Hjorth Larsen]

Hello Jonathan

Unfortunately I think some programming is required to make them
compatible.  Perhaps the radial grid values could just be
interpolated, which in itself would be pretty easy, but I don't know
which other, unknown things also have to be done.  Good luck!

Best regards
Ask

2015-02-24 23:57 GMT+01:00 Jonathan Wormald <jlwormal at ncsu.edu>:
> Hi all,
>   I am attempting to use an a paw dataset created with the atompaw code in a
> gpaw calculation; however, the simulation fails due to the error: Unknown
> grid:' + attrs['eq'].  I looked into this and found that the grid used by
> the xml format from atompaw is incompatible with the setup_data.py module.
> Is there a way to read an xml paw dataset with a logarithmic radial grid in
> gpaw, or to convert the grid to a standard gpaw-setups format (without
> writing new software)?  If so could you please send me a sample input of
> these instructions so that I can adapt to my specific case?  Thank you.
>
> -Jonathan
>
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