[CP2K-user] Cholesky decompose failed

Alex nedo... at gmail.com
Mon Mar 30 17:58:51 UTC 2020

Ah, now this is very useful to know. Thanks a lot!

On Monday, March 30, 2020 at 11:51:51 AM UTC-6, Travis wrote:
> Hi,
> 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.
> -T
> 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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