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), optimizing Unit cell ( 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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