[Pw_forum] Problem with BFGS

[Gabriele Sclauzero]

Hi,

carlo sbraccia wrote:
> 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 ?

No, I did not. I'm interested in the SO effect on this system.


> Can you provide the pseudos ?

Sure, check:
www.sissa.it/~sclauzer/pw/Crel.13.16.RRKJ3.UPF
www.sissa.it/~sclauzer/pw/Orel.14.16.RRKJ3.UPF
www.sissa.it/~sclauzer/pw/Pt.rel-pz-n-rrkjus.UPF

gabriele

> 
> 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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> 
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