[CP2K-user] [CP2K:13137] *** GEOMETRY wrong or EMAX_SPLINE too small! ***

Fabian Ducry fabia... at gmail.com
Fri Apr 17 06:22:00 UTC 2020

Dear Shixun,

Thomas is right, your geometry and/or cell is wrong. These two atoms, for 
instance, are very close to each other: 
 C   12.982580    0.681446    6.979503
 C     1.180181    0.681446    6.979503

Because of the periodic boundaries the distance between them is 
0.0000006353 angstrom

If you want periodicity in the system, you have to fix the cell size or the 


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200416/479fc312/attachment.htm>

More information about the CP2K-user mailing list