QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asanchez on September 23, 2015, 11:59

Title: k-point list
Post by: asanchez on September 23, 2015, 11:59

How can one get the list of k-points you have used (or will use, if you haven't started a calculation) with their weights, etc?

Basically I would like to use the methods of MonkhorstPackGrid but don't know how to do it from the k_point_sampling passed to NumericalAccuracyParameters; which is just a tuple.

Apologies if this has been already covered but I couldn't find it.

Title: Re: k-point list
Post by: Anders Blom on September 23, 2015, 13:10

See http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.monkhorstpackgrid.html