AssertionError: Your gridspacing is too large.

Niolon / XHARPy

Home of the X-ray Diffraction Data Hirshfeld Atom Refinement in Python

GNU General Public License v3.0

5 stars 0 forks source link

AssertionError: Your gridspacing is too large. #1

Closed magdalos closed 1 year ago

magdalos commented 1 year ago

pHAR_gpaw_issue.zip

Hi Niklas,

This is the 1st of the errors that I got trying to run refinement using GPAW for a Cu MOF. Files used to run refinement are attached.

Best, Magda

Niolon commented 1 year ago

Will be handled in issue #2

Niolon commented 1 year ago

Btw in my trial run yesterday, gpaw seemed to have some convergence problems when recycling the density. I would advise putting the reload_step in the refinement_dict to a number that is never reached such as 10000.