[CP2K-user] [CP2K:18340] Creating a guess structure for MOF for optimization on CP2K

'Kusum Kumari' via cp2k cp2k at googlegroups.com
Tue Jan 17 16:14:14 UTC 2023


Hi all,
I am actually a new user to CP2K software, i just wanted to optimize the 
NU-1000 mof on CP2K, i have used material studio to create my guess 
structure however, after submitting job ,it gives following error:

 GEOMETRY wrong or EMAX_SPLINE too small!   

I am attaching my input file, kindly suggest.Thanks in advance.



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