[Pw_forum] on nosym=.true.

[Mahmoud Payami]

Dear Stefano,
I did "vc-relax" + "cell_dofree='z'" calculation with two input files:
In the first, I constrained the position of the first atom (out of ten 
atoms) to remain unchanged, and in the second, I did not constrain any atom. 
The calculation of the first case completed successfully, but the 
unconstrined case stopped (after 12 scf cycles and 5 bfgs steps) with the 
message:
----------------------
trust_radius < trust_radius_min
resetting bfgs history
%%%%%%%%%%%%%%%%
from bfgs : error #1
bfgs history already reset at previous step
%%%%%%%%%%%%%%%%%%

How can I handle it?

Bests,
mahmoud





> Dear Stefano,
> Thank you. I followed your suggestion and it worked perfect.
> Cheers,
> mahmoud
>
>
>> Dear Mahmoud Payami,
>>   are you specifing calc='vc-relax' in the &control namelist ?
>>   otherwise the code will skip the CELL part.
>>   I thnk that one should specify cell_dofree="z" (with z into quotation
>> marks)
>>
>> stefano
>>
>> Quoting Mahmoud Payami <mpayami at aeoi.org.ir>:
>>
>>> Dear Eyvaz,
>>> Thank you very much for "cell_dofree" switch. I looked at INPUT_PW
>>> and added "cell_dofree=z" in the &CELL namelist but in the output
>>> file I noticed that it is ignored with the message:
>>> Warning: card &CELL ignored
>>> Warning: card    CELL_DOFREE=z ignored
>>>
>>> Am I committing a mistake in using that?
>>> Bests,
>>> mahmoud
>>>
>>>   If you mean changes only along Z-direction add cell_dofree=z. For
>>> ore info please  have a look at INPUT_PW,txt in /Doc.
>>>
>>>   Bests,
>>>   Eyvaz.
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> ------------------------------------------------------------------------------
>>>
>>>
>>>   _______________________________________________
>>>   Pw_forum mailing list
>>>   Pw_forum at pwscf.org
>>>   http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> ----------------------------------------------------------------
>>   SISSA Webmail https://webmail.sissa.it/
>>   Powered by Horde http://www.horde.org/
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>