Ive been trying to do a vc relax using GPAW and ASE on the BaTiO3 unitcell. The input file is as below: from ase.io import read, write from ase.visualize import view from ase.constraints import ExpCellFilter from gpaw import GPAW from ase.optimize import BFGS from ase.io import read, write from...

I have two Quantum ESPRESSO input files. They are supposed to be mirror like. I want to check whether they are actually mirror or not. Is there any tool or way to convert one structure to it's mirror and then compare those input files (any steps or weblinks would also be helpful). Any simpler exa...

Is there a tool that can plot a spin texture graph like these two examples below: Or does anyone know an example using matplotlib?

is it acceptable if I came up with around -8.5ev/atom for cohesive energy of graphene?, Literature is in the range 7.3-7.9 ev/atom The formula used for cohesive energy calculation Codes I have used Total energy of single carbon atom &CONTROL calculation = 'scf', prefix = 'Isolated_C...

How can I interrupt an ongoing relaxation calculation in Quantum ESPRESSO on my system, while ensuring that I can resume it later from the same point?

I am trying to make POSCAR file and xyz file using vasp for NbReSi compound using VESTA. However, I notice that the number of atoms for xyz file is given as 41 whereas for POSCAR is it 36. Can anyone kind to explain why there is the difference? The cif file is given here #(C) 2023 by FIZ Karlsru...