[Pw_forum] Geometry optimization generates same coordinates

[Thomas Brumme]

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