[Pw_forum] General discussion- Is Quantum espresso good for High Pressure work

[Lazaro Calderin]

Dear Raj Kamal,

The answer is 'it depends'. Any code based on pseudopotentials or PAW data
sets will start giving wrong results and/or failing in the limit of high
pressure. The reason being that the frozen core approximation becomes
invalid due to the cores coming too close toguether or overlaping with each
other  (you may get away by using smaller cores), which btw should be
preceeded by a break down of the two-center approximation used with PAW
data sets. So, if the range of pressure of interest does not cause the
atoms to get too close then everything should be fine.

Best,
Lazaro Calderin
====================
Quantum Theory Project
Deparment of Physics
University of Florida


On Sat, Mar 5, 2016 at 4:21 AM, Raj kamal <rajkamalloyola at gmail.com> wrote:

>
> Dear QE experts,
> how QE is good for high pressure work and have anyone done this High
> pressure work using Quantum espresso.
> --
> *Best regards,*
> *Rajkamal.A.*
> *Research Scholar,(SRM UNIV).*
>
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