Tag Info

Accepted

Density of States of Supercells

The density of states reads: $$\tag{1} g(E)=\sum_{n}\int\frac{d\mathbf{k}}{(2\pi)^3}\delta(E-E_{n\mathbf{k}}),$$ where $E_{n\mathbf{k}}$ are the electronic energies and the integral is over the ...
• 10.6k
Accepted

• 19.9k
Accepted

Can I run an nscf calculation in Quantum ESPRESSO with disk_io='none'?

Eventually, I figured out what was wrong happening with my DFT calculation. As I understand now, each processor saves and maintains (write recursively as the calculation progresses) its own file ...
• 2,431

How does electronic iteration work in a VASP relaxation calculation?

The figure below represents very well the self-consistent field (SCF) procedure used to solve the Kohn-Sham (KS) equations under the Density Functional Theory (DFT) approach: I think that this ...
• 19.9k
Accepted

Why don't we use the principal quantum number when building the projected density of state?

I think the reason is many-fold. In addition to what Tristan mentioned, there are some other possible reasons: The principle quantum number is a relatively ill-defined concept for an atom in a ...
• 8,036
Accepted

What do we mean by spin-splitting energy?

I see now how your initial questions were related, as they all fall under the scope of crystal field theory. I wrote a bit about this in a previous answer. At least in the context of molecular crystal ...
• 14.4k

There are many applications/advantages for supercell band unfolding. Take the band unfolding program KPROJ as an example: Nano Lett. 14, 5189 (2014) A k-projection technique (supercell band ...
• 14.3k

Validity of interpolation for density of states?

The density of states (DOS) is the number of different states at a particular energy level that electrons are permitted to occupy, i.e. the number of electron states per unit volume per unit energy. ...
• 4,278