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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131227/6cfdc7ce/attachment.html
