QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asanchez on August 24, 2015, 17:05

Title: Energy vs volume curves
Post by: asanchez on August 24, 2015, 17:05

Hi all,

I seem to recall reading somewhere how to manually specify the number of points in the real space grid as opposed to using an energy for the density_mesh_cutoff var for the calculation of energy vs volume curves. I thought I read how to do this in ATK but I can't seem to be able to find it again so before continuing to waste more time looking for it I thought I'd ask.

How do I do this? It is possible, right?

Thanks in advance

Title: Re: Energy vs volume curves
Post by: Anders Blom on August 25, 2015, 00:15

Yes, it's possible, and it's actually quite an important new feature in ATK 2015. In particular, this is very useful for cell optimizations.

See http://www.quantumwise.com/documents/manuals/ATK-2015.beta/ReferenceManual/XHTML/ref.gridsampling.html