Bibek Kandel

3 Questions 2 Answers 0 Followers

Questions related from Bibek Kandel

What if valence band crosses the Fermi level at a point but still doesn’t overlap conduction? Is it metallic?

question is basically related to the optimized bandstructure of attached file.

28 March 2023 3,671 0 View

Why only 2 output files are coming while doing bands.x instead of three output file?

performed scf calculation using pw.x command followed by bands calculation using pw.x command further followed by bands.x bands.out and get bands.out, bands.dat file but couldnot get...

05 December 2021 2,090 2 View

While running scf calculation for cadmium arsenide (Cd3As2) for 666 grid of k-points, the calculation got killed every time. why?

for 4 4 4 grid with 55 Ry cutoff energy the calculation was successfully completed but for 666 grid, the calculation was terminated and said "killed". I could not figure out why the calculation...

31 October 2021 8,981 0 View

Bibek Kandel

What if valence band crosses the Fermi level at a point but still doesn’t overlap conduction? Is it metallic?

Why only 2 output files are coming while doing bands.x instead of three output file?

While running scf calculation for cadmium arsenide (Cd3As2) for 6*6*6 grid of k-points, the calculation got killed every time. why?

While running scf calculation for cadmium arsenide (Cd3As2) for 666 grid of k-points, the calculation got killed every time. why?