[Pw_forum] Calculation at high pressure

[Bipul Rakshit]

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

Am i right?
regards

On Wed, Jun 3, 2009 at 1:04 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> In data 03 giugno 2009 alle ore 09:30:11, Bipul Rakshit
> <bipulrr at gmail.com> ha scritto:
> > So I want to calculate the phonon properties of LaSb at BCT structure at
> > 10GPa. So can anybody tell me what I have to put in my input file to put
> > a pressure of 10GPa so that I can get all +ve frequencies at BCT
> structure?
>
> You can specify a target pressure in variable-cell relaxation (look for
> the "press" keyword in the &cell namelist). You can have the
> stress/pressure printed in a normal scf calculation setting tstress=.true.
> in the control namelist,
>
> regards
>
> >
> > regards
> >
>
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
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>
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-- 
Bipul Rakshit
PhD Student,
Barkatullah University,
Bhopal 462026,
MP, India
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