try increasing your force threshold forc_conv_thr is there a reason you set it to 3 orders of magnitude smaller than the default? ________________________________________ From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of Elliot Menkah [elliotsmen...@yahoo.com] Sent: Wednesday, October 22, 2014 3:04 PM To: pw_forum@pwscf.org Subject: [Pw_forum] VC-Relax taking too long on a 4-atom system
Hi Everyone, I'm trying to determine a lattice parameter in a study and I'm running a vc-relax calculation. It's just a 4-atom bulk ferromagnetic nickel system yet my calculation has been running for over 5hrs already on a 16 core resource. It's presently on ' iteration #*** ' Is there anything wrong with the setup of the job? Shouldn’t the job have completed by now? Could you please peruse and vet my input file for any possibles reasons why it's so if it shouldn’t be? What could be affecting the convergence? Thank you Kind Regards, Elliot -- Elliot S. Menkah Research Student - Computational Chemistry/ Computational Material Science Theoretical and Computational Chemistry Dept. of Chemistry Kwame Nkrumah UNiversity of Sci. and Tech. Kumasi Ghana Tel: +233 243-055-717 Alt Email: elliotsmen...@gmail.com elliotsmen...@hotmail.com _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum