In many studies utilizing DFT calculations to investigate defect formation energies in semiconductors (such as PhysRevLett.67.2339), thermodynamic transition level diagrams are frequently presented. I understand these transition levels represent the energy points where two charge states of the sa...

I am using VASP for DFT calculation where the lattice vectors of POSCAR file for the hexagonal system are as follows. This I generated using VESTA ABC (1/1/1) 1.0 6.7220001221 0.0000000000 0.0000000000 -3.3610000610 5.8214228700 0.0000000000 0.0...

This question arises from the last sentence of the first paragraph (see here) of the section "Formalism".

I am reproducing a paper where they did MOKE analysis to check magnetism in an antiferromagnetic material under external electric field. Bellow is the work of paper and their results. I checked in VASP about these calculations it is mentioned there but I did not understand what tags do i have to ...

In a very frustrating development, my VASP has decided to hang at the writing of outputs stage. While I troubleshoot that separately, for the moment I need to get an electronic density of states from either the vaspout.h5 or PROCAR output, not the more usual vasprun.xml or DOSCAR. This should be ...

I am interested to plot lattice parameters vs temperature after Molecular Dynamics calculation in NPT ensemble to detect structural phase transition of my system, Ex- So, I am looking for python script for performing this plot extracting data from VASP output (Ex- XDATCAR, OSZICAR). Thank you in...