[CP2K-user] Cholesky decompose failed

Travis polla... at gmail.com
Mon Mar 30 17:51:50 UTC 2020


This is a known issue due to changes in the way CP2K reads multiple basis 
set sections for each &KIND. Just delete from &BASIS to &END BASIS for each 
&KIND. It'll run then. You'll have to do the same for any restart file you 
'convert' from an older version.


On Monday, March 30, 2020 at 1:18:02 PM UTC-4, Alex wrote:
> Dear all,
> The input causing this problem worked perfectly fine under an earlier CP2K 
> version (we're way behind, because we use the Ubuntu repo versions). I saw 
> earlier posts here and the problem was with the cell symmetry. This does 
> not seem to be the case here (rectangular box) -- your help will be much 
> appreciated!
> Thank you,
> Alex
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