[Pw_forum] Geometry optimization generates same coordinates

[jbobak]

Hi Thomas,

You're absolutely right. I thought I had set it for default (50), but that
must have been since I ran that calculation. Thank you so much.

Julia

> Hi Julia,
>
> you have set "nstep = 1" which means that the code just performs one
> step of ionic relaxation.
> Thus, the output geometry is "the same"...
> Try increasing nstep.
>
> Regards
>
> Thomas
>
>
> On 01/31/2014 05:41 PM, jbobak wrote:
>> Hi,
>>
>> Thank you so much for the quick response. I believe the coordinates are
>> exactly the same. My output is copied below. It is long, but I'm still
>> too
>> new at this to know which parts are most important for you.
>>
>> Thank you again,
>> Julia
>>
>>> On Thu, 2014-01-30 at 14:55 -0800, jbobak wrote:
>>>
>>>> I am trying to do a geometry optimization of a molecule
>>>> sitting on the surface of graphene using Espresso 5.0.3.
>>>> The optimization seems to run correctly, it converges and
>>>> I get no errors, but the Final Coordinates it generates
>>>> are always the same as the input coordinates.
>>> "exactly the same", or "almost the same"? the latter is
>>> likely the correct result. It would be useful to see your
>>> output
>>>
>>> P.
>>> --
>>>   Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>>   Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>   Phone +39-0432-558216, fax +39-0432-558222
>
> --
> Dr. rer. nat. Thomas Brumme
> Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
> Sorbonne Universités - UPMC Univ Paris 06
> 4 Place Jussieu
> 75005 Paris
>
> Tel:  +33 (0) 1 442 77204
>
> email: Thomas.Brumme at impmc.upmc.fr
>
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