[QE-developers] [SUSPECT ATTACHMENT REMOVED] Error in routine divide_et_impera (1):

[Abdulla Bin Afif]

Hi,


When I do scf calculation on an organometallic TMA (trimethylaluminium), I am getting some error. The scf calculation is needed for vibration calculations, which will be the next step.

For molecules we consider Kpoints 11100, with this its gives  the below error and when the Kpoints are changed to 33300 there is no error, I am not sure why it's not working with 111000.

I have a considered TMA as a molecule inside a unit cell of 15A.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine divide_et_impera (1):
     some nodes have no k-points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Thanks and Regards,

Abdulla Bin Afif
Ph.D. Candidate
Norwegian University of Science and Technology (NTNU)
MTP - Department of Mechanical and Industrial Engineering
Richard Birkelandsvei 2b
NO-7491 Trondheim. Norway

Email: abdulla.binafif at ntnu.no<mailto:abdulla.binafif at ntnu.no>
Mobil: +47 41348358

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