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

[Matt Watkins]

Hi,
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.
Matt

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  
>

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