I am very new to material research. I am trying to find the xyz coordinates of all tetrahedral and octahedral sites of Pd (110) plane. I will be grateful if you could point out the xyz coordinates or make a code to find these sites. The xyz coordinates of Pd is mentioned below. Thanks for your ...

I need assistance with extracting and analyzing the egeg​ and t2gt2g​ orbitals' contributions from my VASP DOS calculations. I have performed the necessary calculations and obtained the DOSCAR and PROCAR files, but I'm unsure how to proceed with parsing these files, identifying the specific orbit...

Can Quantum ESPRESSO be used to investigate ferromagnetism, ferrimagnetism, antiferromagnetism, diamagnetism, and paramagnetism? If so, could you please elaborate on how these types of magnetism are analyzed using Quantum ESPRESSO, including the specific commands used for the analysis?

Normally to prepare input file (structure of materials) for Quantum Espresso/VASP, 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 two questions regar...

here is the CIF file of CaCO3 (http://www.crystallography.net/cod/1010962.html). I have opened it using Vesta and get the following data: Title C Ca O3 Lattice type C Space group name Custom Space group number 167 Setting number 1 Lattice parameters a b c alpha beta gamma 6.36000 6.36000 6.36000 ...