[CP2K-user] [CP2K:18621] Re: Doubt regarding the geometry optimization for acetonitrile

[Marcella Iannuzzi]

Dear Anupriya Nyayban,

The warning message tells you that the box is still too small 

Regards
Marcella


On Thursday, April 6, 2023 at 7:06:24 AM UTC+2 Anupriya Nyayban wrote:

> 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... 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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