[QE-users] ev.x - Murnaghan EOS

[Shiferaw Gadisa]

Dear

First do scf calculations at different lattice constants around the
equilibrium and write the lattice constants and the corresponding energies
in. dat format. Then run the code ev.x
$espresso_directory/bin/ev.x

With regards,

Shiferaw G.



On Tue, 2 Jun 2020, 4:36 pm Inna Nangoi, <inna.nangoi at mmk.su.se> wrote:

> Than you Willem. But I need to know the equation in quantum espresso to
> write the methodology. This question was already answered .
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Offermans Willem <willem.offermans at vito.be>
> *Sent:* 02 June 2020 14:50:27
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] ev.x - Murnaghan EOS
>
> Dear Inna,
>
> I’m sorry I don’t know about Murnaghan EOS for Quantum Espresso.
>
> But it would be something I would expect i.c.w. AES.
>
> And indeed:
>
> https://wiki.fysik.dtu.dk/ase/ase/eos.html?highlight=eos#module-ase.eos
>
> Of course you can use Quantum Espresso as a calculator in AES.
>
>
>
> Met vriendelijke groeten,
> Mit freundlichen Grüßen,
> With kind regards,
>
>
> Willem Offermans
> Researcher Electrocatalysis SCT
> VITO NV | Boeretang 200 | 2400 Mol
> Phone:+32(0)14335263 Mobile:+32(0)492182073
>
> Willem.Offermans at Vito.be
>
>
> On 2 Jun 2020, at 10:28, Inna Nangoi <inna.nangoi at mmk.su.se> wrote:
>
> Dear all,
>
> I was searching in ev.f90 for the Murnaghan EOS but I did't find it. Does
> anyone knows how it is written in quantum espresso code?
>
> Thank you in advance,
>
> Inna
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