[Pw_forum] question

[Giuseppe Mattioli]

Dear Ali
"question" is not exactly a suitable subject for a thread in this  
forum. Please provide a meaningful subject and sign the post with  
complete name and scientific affiliation.

Yes, you can perform calculations at variable pressure, look at this  
example in the QE distribution

your-path-to-QE-6.1/Examples/PW/VCSexample

If you are going to use very high pressures, then you should also use  
quite hard pseudopotentials (with considerably high cutoff) in order  
to avoid overlap between core spheres.

HTH
Giuseppe

Quoting Alireza Rezvani <alirezarezvani7 at gmail.com>:

> Hi
>
> I'm new to QE. I have a question and I'd be grateful if someone could help.
>
> I'd like to work on development of Mg-Ti alloy. They are almost immiscible
> in each other, so we want to apply pressure to reduce their atomic volume
> difference, and facilitate the alloying.
>
> Can QE help us with modeling the trend of Mg and Ti atomic volumes versus
> pressure?
>
> Best Regards,
> Ali



GIUSEPPE MATTIOLI
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