[CP2K:909] Re: cholesky error during wave function optimization

[Juerg Hutter]

Hi

I assume you have tried the following switches

in SCF
CHOLESKY OFF
EPS_EIGVAL  0.000001 (or 0.00001 etc)

in QS
EPS_DEFAULT 1.e-14
MAP_CONSISTENT

In this case you can try to get the problem reproduced
with a small system and send us the input.
You might also want to try one of the basis sets from
cp2k/tests/QS/BASIS_MOLOPT

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Mon, 31 Mar 2008, Ali wrote:

>
> Yea I hear you. Turning CHOLESKY off didn't work for me either. I've
> managed to benchmark my calculation with a smaller system with 10
> waters using aug* but the moment I go any higher, it gives me the same
> error. Oh well..
>
> Ali
>
> On Mar 26, 4:13 pm, Rad <rad.... at arl.army.mil> wrote:
>> This is indeed a frustrating problem. Sometimes I get around by
>> nudging the coordinates slightly and other times tweaking the cutoff.
>> Sometimes I give up and settle for lower basis set. Turning of the
>> flag doesn't help at all. If you can
>> get away witht the calculation of the property of interest as an
>> isolated molecule then some of these aug* basis work without cholesky
>> error.
>>
>> Cheers
>> Rad
>>
>> On Mar 26, 12:12 pm, Matthias <matthia... at psi.ch> wrote:
>>
>>> Ali,
>>
>>> that's a common problem. Just search this group for "cholesky error".
>>
>>> Matthias
>>
>>> On Mar 26, 4:32 pm, Ali <RNAlo... at gmail.com> wrote:
>>
>>>> Dear CP2K users,
>>
>>>> I have been trying to do a single point calculation an anionic system
>>>> with 126 atoms with a *fairly* large basis set: aug-DZVP-GTH, but keep
>>>> getting this error:
>>
>>>> ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor  0
>>>> err=-300  condition FAILED at line 116 .
>>
>>>> The calculation works with DZVP-GTH and also works with aug-DZVP-GTH
>>>> with a 39 atom system.
>>
>>>> Any suggestions on what I might try to prevent this error?
>>
>>>> Ali- Hide quoted text -
>>
>>> - Show quoted text -
> >
>