Dear Xirainbow ? thank alot for your respond. I search in the input file of pwscf and saw that the is applied for a vc-relax calculation. can i use of press_conv_thr?? for a relax of phonon calculation? and why the stress on my system is too high?(-40kbar) What parameters do I need to be changed to reduce stress? ?
Dear Banafshe Noori : ? ? ? ? ? ? press_conv_thr is the parameter to control the final stress. ? ? ? ? ? ? The default value for press_conv_thr is? 0.5D0 Kbar, which is good enough for most condition. On Sat, Jun 1, 2013 at 11:45 PM, Banafshe Noori <b_noori88 at yahoo.com> wrote: > Dear all > > I want to calculate phonon frequency. I did a relax for my system(carbon > nanotube) and saw that? the stress (Kbar) for this system is around > (-40Kbar). How can i decrease the stress on my system, and for an acceptable > magnitude of ferquencey,? how much be the stress on system.? > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130602/73001db5/attachment.html
