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

[Md. Jahid Hasan Sagor]

Hi,

Thank you for your response. So, if I use the CIF files cell
structure (@298 K), and run the QE without optimizing the atoms
position/Unit cell, the output of QE will be at that temperature (@298K),
right?. However, if I optimize the cell structure/atom position using
vc-relax.in/relax.in, the output of QE will be at 0 K ?

Thanks!

Best
Md Jahid Hasan
PhD Student
University of Maine

On Thu, May 16, 2024 at 11:42 AM Husak Michal via users <
users at lists.quantum-espresso.org> wrote:

> 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
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