QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Kaspar on June 26, 2013, 20:44

Title: Default Exchange_correlation ?
Post by: Kaspar on June 26, 2013, 20:44

Hi all,

I was wondering if someone could tell me what the default exchange_correlation is? When I look at this page http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.exchangecorrelation.html (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.exchangecorrelation.html) is looks like an XC must be specified, but I noticed (by coincidence!) that in some of my scripts, no exchange_correlation is explicitly set in the .py script.

When I go to the Scripter, I can see that LDA is the one that is selected by default, and if I change that to eg. MGGA, then the appropriate line shows up in the .py script. Does this mean that LDA is the default XC when nothing is specified ?

Thank you for any thoughts.

Title: Re: Default Exchange_correlation ?
Post by: Anders Blom on June 27, 2013, 00:27

Correct. LDA.PZ is default.