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@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-boun...@lists.quantum-espresso.org> on behalf of Md. > Jahid Hasan Sagor <md.sa...@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 > _______________________________________________ > 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
