[QE-users] Bulk modulus - ev.x

[Hongyi Zhao]

Inna Nangoi <inna.nangoi at mmk.su.se> 于2020年6月4日周四 下午7:29写道：
>
> Hi,
>
>
> I'm calculating the bulk modulus of different types of ice using ev.x.
>
>
> From the initial structure (.cif file) I increase and diminish the volume in around 7%. When the volume of .cif file is close to equilibrium volume, the calculation goes fine, with values of B0 and B0' close to experimental.
>
>
> But when the volume of .cif file is far from equilibrium volume, more than 7% range , B0 goes too high and B0' is usually low (~1).
>
>
> What is the right procedure to calculate the bulk modulus?
>
> Should I vary volume until I find the lowest energy? Or should I always keep the range of around 7% from .cif file.

See here for the steps as a rule of thumb:

https://aiida-vasp.readthedocs.io/en/latest/tutorials/bulk_modulus.html#workflow

>
>
> Thank you in advance,
>
>
> Inna Nangoi
>
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-- 
Hongyi Zhao <hongyi.zhao at gmail.com>