[CP2K-user] [CP2K:18605] Re: Doubt regarding the geometry optimization for acetonitrile

[Marcella Iannuzzi]

Dear Anupriya Nyayban,

The simulation box is far too small 
Moreover, simulating a single molecule, you may want to use 
PERIODIC NONE
both in 
DFT 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html>
 / POISSON 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html>
as well as in 
SUBSYS 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html>
 / CELL 
<https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html>
Anyway the simulation box should be much larger.

Regards
Marcella


On Tuesday, April 4, 2023 at 8:47:34 AM UTC+2 Anupriya Nyayban wrote:

> Dear CP2K users,
>
> I am a new user of CP2K. I have optimized an explicit molecule of 
> acetonitrile and suspect the final optimized structure. 
> I am unable to find where the mistake is!
> The input file and the file with all the steps of the geometry 
> optimization is attached herewith.
>
> Thank you!
>
>
> -- 
> With regards
> Anupriya Nyayban
> Project Associate
> Pradeep Research Group,
> DST Unit of Nanoscience & Thematic Unit of Excellence,
> Department of Chemistry,
> IIT Madras
>

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