[Pw_forum] Problem with BFGS

[carlo sbraccia]

Hi,

the problem is not the error message itself (BFGS stops because the 
trust_radius is getting too small), but the fact that the algorithm 
cannot find the way to the minimum. It seems like energy and forces are 
non fully consistent.

Did you try a standard collinear calculation without spin-orbit ? Can 
you provide the pseudos ?

carlo

can you add the files with the pseudos

Gabriele Sclauzero wrote:
> The files are placed at the following URL:
>
> www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.d
> www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.out
>
> Gabriele
>
> Paolo Giannozzi wrote:
>> On Friday 07 July 2006 11:16, Gabriele Sclauzero wrote:
>>
>>
>>>      from bfgs : error #         1
>>>      bfgs history already reset at previous step
>>
>>
>>> If the problem has not already been noticed
>>
>>
>> it hasn't
>>
>>
>>> and someone is aiming to trace and solve it, I will send him/her the 
>>> input and output of that run. 
>>
>>
>> please do. The mailing list has a 40Kb size limit,
>> so it is preferrable to put the needed files on a web site and send 
>> the URL
>>
>> Paolo
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