Week 5: Halftime
Aryan R -
Introduction
So if you remember from last week, I was able to get my self-consistent field calculations to converge for Sm3Ru4Sn13. The plan moving forward is to completely generate the band structure and projected density of states for each specific atom, before moving onto the other atom and re-doing the process (in this case being Sm3Ru4Sn11Ge2). This means that hopefully I should figure out all the kinks in the process of simulating the first skutterudite, so it isn’t that much of a problem to do the second.
The Calcs
I additionally run a relaxed calculation in Quantum Espresso, as that optimizes the structure of the lattice in order to further calculate the k-points. I am going to use the relaxed outputs as the base for the band structure while using the scf outputs for the pdos calculations. This is what the methodology will look like as I complete the band structure graphs:
1. Use VESTA to convert .cif files into .scf.in files.
2. Relax the crystalline structure to optimize calculations.
3. Run nscf calculations to generate a denser k-point mesh.
4. Run a more extensive bands calculation to create band structure input.
There were a couple of problems with the nscf calculation not converging in time, but I increased the amount of times I allow the simulation to run the self-convergence calculation, which eventually allows it to finish. I, additionally made a couple of other tweaks such as increasing the lattice dimensions simulated from 3*3*3 to 6*6*6 in order to produce the increased accuracy that we want to see.
End Card
The Suns just lost KD to an ankle sprain and are currently out of the play-in tournament. They are having quite possible the third most disastrous NBA season by a team this year (behind the 76ers and the Mavs), and I am so incredibly sad about it. But hopefully seeing the band structure graphs in next week’s blog will help! Look forward to it and peace out!