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

[SANJAY KUMAR]

Thankyou for the quick response sir, I'll let you know once it's done

On Thu, Jun 8, 2023, 5:28 PM Matt Watkins <mattwatkinsuk at gmail.com> wrote:

> 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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