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 <[email protected]> on behalf of Md. Jahid Hasan Sagor <[email protected]> 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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
