[Pw_forum] Calculation at high pressure

[Lorenzo Paulatto]

In data 03 giugno 2009 alle ore 09:50:01, Bipul Rakshit  
<bipulrr at gmail.com> ha scritto:

> Dear Lorenzo Paulatto,
> Just one more thing to ask. Since I want to do phonon of BCT at 10 GPa,  
> and its equilibrium lattice parameter is 4.09 Ang (at zero pressure), so  
> I have to perform first a variable-cell-relaxation calculation setting  
> target
> pressure at 10GPa, and then the calculation gives a lattice constant.

exactly

> Using that lattice constant I have to perform the phonon calculation  
> which give me +ve frequencies.

I think so, I've no experience on phonon calculation, but if your system  
has an internal stress of 10 GPa all the calculation will be a 10 GPa...

regards



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Lorenzo Paulatto
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