[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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