You may have set nstep to 40. If you are using BFGS, it could be that it actually took 50 steps (the default, I think) but it only used the last 39 steps. Have a look at the energies and see how it looks by using a grep command like this: grep "! total energy " <YOUR OUTPUT FILE>
If you add -c to grep then it should give you the number of optimization steps it took. If this isn't the case, then you'll need to share more information and it could be an issue with your computer. 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 9:55 PM To: pw_forum at pwscf.org Subject: Re: [Pw_forum] Pw_forum Digest, Vol 26, Issue 52 Hi Mike, Thansk for your help, well I cannot understand your this point "Only allowed 40 optimization steps." How do we know that the optimisation steps are 40 and why?? Thanks SS 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. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum 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.
