[QE-users] ev.x - Murnaghan EOS

[Offermans Willem]

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<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 2 Jun 2020, at 10:28, Inna Nangoi <inna.nangoi at mmk.su.se<mailto: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
_______________________________________________
Quantum ESPRESSO is supported by MaX (https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7CWillem.Offermans%40vito.be%7Cf906d717d7a443f1fc0908d806cefeba%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C0%7C637266833390964691&sdata=SIH3OtbIomUXg%2FVnRuaSWzbVgwv%2FYOLVjKxiK%2BvqiZQ%3D&reserved=0)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7CWillem.Offermans%40vito.be%7Cf906d717d7a443f1fc0908d806cefeba%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C0%7C637266833390964691&sdata=0xafKZpFlE3wZUcg5Wz7Hfp0cAqe6q1zFT1FD9PEzJk%3D&reserved=0

VITO Disclaimer: http://www.vito.be/e-maildisclaimer
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200602/41185f24/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: vito.jpg
Type: image/jpeg
Size: 15232 bytes
Desc: vito.jpg
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200602/41185f24/attachment.jpg>