[CP2K-user] [CP2K:19797] G vector not found
'Logan Ritter' via cp2k
cp2k at googlegroups.com
Mon Jan 22 21:58:30 UTC 2024
Dear all,
I'm running a cell optimization using Dr. Head-Gordon's wB97M-V functional,
and I'm encountering an issue with the grid spacing (I believe). The
attached script fails as is, but runs when the cell is expanded (i.e. to
1x2x1). I'm wondering how to preserve the unit cell for the calculation.
Thank you in advance for your help.
Kind regards,
Logan
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