giuseppe.mattioli at ism.cnr.it
Tue Oct 24 10:55:10 CEST 2017
"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
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.
Quoting Alireza Rezvani <alirezarezvani7 at gmail.com>:
> 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
> Best Regards,
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