[QE-users] [SPAM] temperature of the output electronic properties in QE

[Husak Michal]

Data obtained by vc-relax corresponds to 0 K.
Data obtained by relax with RT cell parameters fixed corresponds
to not relaxed QM minimum with undefined temperature.
To describe correctly structure at given temperature you must use quantum
dynamic calculations ...

Michal Husak
UCT Prague
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Md. Jahid Hasan Sagor <md.sagor at maine.edu>
Sent: Thursday, May 16, 2024 4:34:41 PM
To: Quantum ESPRESSO users Forum
Subject: [SPAM] [QE-users] temperature of the output electronic properties in QE

Hi,

What's the temperature of the output electronic properties, even if we use 298 K cell info (atom position) as an input?
 Normally to prepare input file (structure of materials) for QE, I searched the corresponding CIF file from this website (http://www.crystallography.net/cod/result.php), after that I use Vesta to get the relevant atomic positions and lattice parameter. I have a question regarding that. Most of the CIF files cell temperature are at 298 K, so if we use the structural data from that CIF (298 K) and run QE( after performing Optimizing atomic positions (relax.in<http://relax.in>), optimizing Unit cell (vc-relax.in<http://vc-relax.in>)) to find electronic properties (e.g, density of states, fermi level), Are the output data of QE represent the temperature of 0 K?

Thanks

Best
Md Jahid Hasan
PhD Student
University of Maine