[QE-users] How to identify a phase transition temperature Tg under NVT ensemble, MD calculation using pw.x

Hello QE community, I am performing molecular dynamics calculation under NVT ensemble using pw.x code. Under NVT, the pressure is varying linearly with Total energy E and temperature fluctuations is very High (tolp=200). hence total energy also fluctuate more and exact phrase transition curve

Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

Thank you very much! czw., 18 sty 2024 o 12:07 Pietro Davide Delugas napisał(a): > The website is back online, you can download the tarball. > > -- > *From:* users on behalf of > Paolo Giannozzi > *Sent:* Thursday, January 18, 2024 11:34 > *To:* Quantum ESPRESSO

Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

The website is back online, you can download the tarball. From: users on behalf of Paolo Giannozzi Sent: Thursday, January 18, 2024 11:34 To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE

[QE-users] Fw: Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online)

Apologies for the email sent to the list. It was supposed to be sent to Oscar only but I forgot to change the recipient. Please ignore it. I will be more careful next time so it does not happen again. - Dr Juliana Morbec Lecturer in Physics | FHEA PGR Lead School of Chemical and Physical

Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

There is a temporary problem on the web site Paolo On 1/18/24 10:42, Piotr Szkudlarek wrote: Non si ricevono spesso messaggi di posta elettronica da p.szkudla...@cent.uw.edu.pl. Informazioni sul perché è importante Dear

[QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

Dear Community, I want to ask you where I can find the QE 7.0 installation package. At the moment, when I am trying to download it, I see that the QE website has problems with the database. Is there any alternative way to get that package? Greetings, Piotr Szkudlarek

Re: [QE-users] Broken kramers degeneracy in antiferromagnet

Dear Francesco, I might be wrong, but could it be this case: https://physics.aps.org/articles/v17/4 ? Best, D. On 1/16/24 21:47, Francesco Delodovici wrote: Dear users, I have a problem computing the electrons band structure of BiFeO3, antiferromagnet (no SOC), R3c space gorup, with