[CP2K-user] A single point calculation fails in a vibrational analysis

Torstein Fjermestad tfjer... at gmail.com
Fri Feb 14 10:45:33 UTC 2020


Dear all, 

I started a vibrational analysis calculation on a system that consists of 
289 atoms, and therefore 2*3*289+1 = 1735 single point calculations are 
necessary to complete the vibrational analysis (The input file is 
attached). After having completed 708 single point calculations, the 
vibrational analysis stopped because one single point calculation failed.

The error message I got was the following:

"Cholesky decomposition failed. Matrix ill conditioned ?"

While this isolated problem seems to have a straight-forward solution (for 
instance by following the advice provided here: 
https://www.cp2k.org/faq:cholesky_decomp_failed), it seems to be a bit more 
complicated in the context of a vibrational analysis. 

There are two reasons why I think it would be more complicated. These are 
the following:

   1. The geometry for which the energy calculation failed is not printed 
   (at least I cannot see it). Only the geometries for which the energy 
   converged are printed. This makes it difficult (impossible) to troubleshoot 
   the problem of why the energy calculation of that structure failed. Is it 
   possible to change the print settings such that the structure is printed 
   before the energy calculation starts?
   2. Suppose that I will be able to compute the energy for the particular 
   geometry. Is it then possible to restart the vibrational analysis from the 
   point where it failed, or do I have to start all over again from the 
   beginning? 
   
The input file and the output file with the error message are attached. 

Thanks a lot for your help. 

Regards,
Torstein Fjermestad
 
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