QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Luis M. Villamagua C. on March 14, 2014, 21:25

Title: Number of bands to plot
Post by: Luis M. Villamagua C. on March 14, 2014, 21:25

Hello everyone,

Do you know guys how many bands should I plot when computing the BandStructure? When I plot all bands I get a graph that I cannot understand and I have seen some paper that they plot only a finite number of bands.

Regards,
Luis

Title: Re: Number of bands to plot
Post by: kstokbro on March 14, 2014, 23:47

I recommend that you calculate all the bands and zoom into the relevant energy region.
You may also check if you can use a smaller cell to avoid zonefolding.

Title: Re: Number of bands to plot
Post by: ramkrishna on March 15, 2014, 03:13

If you think in terms of transport, you can zoom the conduction bands and valence bands near the Fermi energy as those bands mainly contribute in the electronic transport properties of the system.