How to create a heterostructure using two monolayers from different crystal systems: a hexagonal system (a = b = 3.17 Å, c = 18 Å, α = β = 90°, γ = 120°) and an orthorhombic system (a = 3.77 Å, b = 4.519 Å, c = 18 Å, α = β = γ = 90°), while ensuring a lattice mismatch of less than 4%?"

I am facing trouble to plot each $d$ orbitals projected density of states from VASP output, firstly taking DOSCAR I used VASPKIT package, and I extracted PDOS_UP.dat and PDOS_DW.dat file which contains $s$, $p_x$, $p_y$, $p_z$, $d_{xy}$, $d_{yz}$, $d_{z}^2$, $d_{xz}$,$d_{x^2-y^2}$ orbitals contri...

I got Lowdin charge distribution from Quantum espresso calculation. But I have a difficulty in converting from Lowdin charge to partial charge. The formula is " (partial charge) = (Lowdin charge) minus (anticipated number of electrons) ". Concrete target atoms are follow as: Ti atom ( electron c...

I'm an undergraduate student using GPAW/ASE for research, and am currently working with the phonon module. I can extract the modes, but aside from using phononpy I can't seem to find a way to get the displacement eigenvectors from the ASE phonon class.