Geometry Optimization of ATP

Marcella Iannuzzi marci... at
Mon Mar 12 08:51:06 UTC 2018

Dear Kavita,

A) Double the system size
B) None
C) Sufficient to converge the properties you are interested in, probably in 
your case the structural properties


On Monday, March 12, 2018 at 9:16:13 AM UTC+1, Kavita wrote:
> Dear all,
>            I am doing geometry optimization of ATP molecule using cp2k and 
> i am new to this field and don't know much about DFT calculation's so i 
> would like to know the following-
> A) What should be the cell dimension for geometry optimization of ATP 
> molecule
> B) Which atom's should i fix in my input file
> C) What will be a reasonable value for CUTOFF, NGRIDS, REL_CUTOFF
> Thank's
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