[Pw_forum] phonon calculation

[Banafshe Noori]

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.?

>
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