[CP2K-user] [CP2K:18904] Re: Cholesky decomposition failed. Matrix ill conditioned ?

Matt Watkins mattwatkinsuk at gmail.com
Thu Jun 8 11:58:16 UTC 2023

you should see the message
  *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
  *** edges of the unit cell: wrong results in WAVELET solver  

To use the wavelet poisson solver you must centre the 'molecule' in the 
cell and make sure that there is ~5A vacuum space everywhere so that the 
electron density decays away. Otherwise you will get spurious results.

On Thursday, 8 June 2023 at 10:34:37 UTC+1 Mohan D sanjay wrote:

> greetings everyone, I'm struck with this error ( Cholesky decomposition 
> failed. Matrix ill conditioned ? ), can you guys help me out...! i have 
> attached my input and output file, 
> thanks in advance  

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/bd9748b0-9bfe-4731-a273-ed6d082cf4d9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230608/efd8536a/attachment.htm>

More information about the CP2K-user mailing list