Doubt regarding the geometry optimization for acetonitrile

[Anupriya Nyayban]

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!

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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

[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 / POISSON

as well as in 

SUBSYS / CELL

Anyway the simulation box should be much larger.

Regards

Marcella

[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!

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[Marcella Iannuzzi]

Dear Anupriya Nyayban,

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

Regards

Marcella