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:[email protected]] 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 This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
