[Pw_forum] no subject

[stefano de gironcoli]

Dear Pallavi,
    I totally agree with Masoud Nahali's comments.
    still the energies at images 4,5 and 6 are lower than the one of 
your starting point...
    you may want to perform a structural relaxation starting from those 
positions and check if you can
find some alternative starting configurations that are better than your 
current one.
    best,
stefano

On 12/27/2013 12:57 PM, Masoud Nahali wrote:
>   Pallavi wrote:
>
>     So, here in the last iteration it is found that image 4, 5 and 6
>     are lower in energy than the initial one.
>     But how is it possible?
>     What is the wrong in the procedure?
>     Thank you very much
>     Regards
>     Pallavi Bothra
>     Graduate student
>     JNCASR, Bangalore
>     India
>
>
>
>  Dear Pallavi
>
> As you can see the error (eV/A) values your calculation has not 
> converged yet ! so we can not speak about the physics of your system. 
> You should increase the steps using nstep_path to make it converged. 
> Also I think that conv_thr = 1.0d-10 is too much for such calculation. 
> I hope it helps.
>
>
>                     Best Wishes, m
>
>
>
>
>
> ----------------------------------------
> Masoud Nahali
> SUT
> masoud.nahali at gmail.com <mailto:masoud.nahali at gmail.com>
> alum.sharif.edu/~m_nahali <http://alum.sharif.edu/%7Em_nahali>
>
>
>
>
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