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[Masoud Nahali]

  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
alum.sharif.edu/~m_nahali
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