[CP2K-user] [CP2K:18619] Re: Doubt regarding the geometry optimization for acetonitrile

[Anupriya Nyayban]

Dear Marcella,

Thank you for the reply. I have tried with information as you have
suggested. The optimized geometry of acetonitrile is not as expected.
Additionally, I could see warning in the output file ( "*** WARNING in
pw/ps_wavelet_methods.F:241 :: Density non-zero on the ***
 *** edges of the unit cell: wrong results in WAVELET solver ***").
The input and geometry files are attached herewith.

Thank you!


On Tue, 4 Apr 2023 at 12:52, Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> 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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>


-- 
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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