[Pw_forum] Relax calculation in quantum espresso with 56 atoms had not been converged

[Michael Sullivan]

My two guesses are:

(1) Ran out of time in the queue.
(2) Only allowed 40 optimization steps.

That said, we need more information. Usually something will show up in the error file that will give us a hint.

Mike
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Shaptrishi Sharma
Sent: Wednesday, August 19, 2009 5:13 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Relax calculation in quantum espresso with 56 atoms had not been converged

Hi ,

I have submitted one relax calculation for 56 atoms in quantum espresso , however after 39 iterations it stops without any further informations, nor even a CRASH file. So any body can suggest me what the possible reason?

Thanks
SS

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