Dear my Pwscf friends: When I am trying to do a series phonon calculations of fcc-Fe, at some of the lattice parameters, there is an error message: %%%%%%%%%%%%%%%%%%% from set_irr: error # 1 one mode is zero %%%%%%%%%%%%%%%%%%% in the output file of ph.x. How can it been remedied? I wonder, why just some of these calculations have this error?
Regards Dr. Wenxu Zhang State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054 China Tel: +86-28-83201475 Fax: +86-28-83204938 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090625/046eb1f3/attachment.htm
