[DFTB-Plus-User] Scalapack operation failed--info 325

[Bálint Aradi]

Dear Prithwish,

if it is still of any help, this is a failure of the 
Cholesky-decomposition, usually caused by non-physical geometries (e.g. 
atoms too close to each other) or too delocalized basis functions (in 
case you genereted the SK-files yourself).


Best regards,

Bálint


On 11.08.22 07:40, Prithwish Biswas wrote:
> Dear DFTB+ users,
> 
> I am trying to perform a NVT MD simulation with the DFTB+ package on the 
> adsorption and reaction of some gas phase atoms moving towards a  solid 
> surface. The simulation works well till all the gas phase atoms enters 
> the solid lattice, after which  the coordinates of the atoms (all) do 
> not change for 3-5 MD steps, and the program exits by showing the 
> following error:
> 
> Scalapack operation failed!
> ppotrf in scalafx_ppotrf_dreal
> Info: 325
> 
> I will appreciate it if you can let me know what is a possible reason 
> behind this error and if you have any suggestions.
> 
> Hoping to get a response soon.
> 
> Thank you,
> Prithwish
> 
> 
> -- 
> Prithwish Biswas
> PhD Student in Zachariah Group
> Department of Chemical and Environmental Engineering
> University of California, Riverside
> Tel: +1 951-703-9623
> 
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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