Playing with "DFTK"

[aritraroy24]

• Used a Quantum Espresso input for Graphene to do the planewave calculations. Tried with a .cif input also, but it gave me an error. Most probably it's a bug. So, I created an issue here.
• However, I have found a possible walkaround for that and mentioned that in the same issue.

Code for Quantum Espresso Input File

using DFTK, AtomsIO, Plots, Unitful, UnitfulAtomic
system = load_system("Graphene.pwi")
system = attach_psp(system, C="hgh/pbe/c-q4.hgh", )
model = model_PBE(system; temperature=0.01)
basis = PlaneWaveBasis(model; Ecut=30, kgrid=(2, 2, 2))
ρ0 = guess_density(basis, system)
scfres = self_consistent_field(basis, ρ=ρ0);
scfres.occupation[1]
scfres.energies
plot_dos(scfres)
plot_bandstructure(scfres; kline_density=10)

Energies

Energy breakdown (in Ha):
Kinetic 17.3726044
AtomicLocal -379.5196375
AtomicNonlocal 1.7670512
Ewald 163.4699560
PspCorrection -0.0013157
Hartree 181.2714360
Xc -7.0341600
Entropy -0.0001662

total               -22.674231788190

DOS

Band Structure