QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: kaypu on April 29, 2015, 08:52

Title: Question on PDOS
Post by: kaypu on April 29, 2015, 08:52

Dear QuantumWise staff
Whether it is possible for ATK(2014.2) to calculate PDOS and project the density to s, px, py, pz of certain atom? if it is, how to compile  the script,
 thank you

Title: Re: Question on PDOS
Post by: zh on April 29, 2015, 10:30

Please refer to the manual:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.densityofstates.html
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.projectionlist.html

1. Do the self-consistent calculations of your system;
2. Do the density of states (DOS) calculations with a denser k-grid;
3. Define a projection list, i.e., which atoms or orbitals will be projected, by using "ProjectionList(
atoms,
elements,
angular_momenta
)";
4. evaluate the projected density of states by using the "evaluate(spin, projection_list)" method of the  DOS object obtained in the second step.

Title: Re: Question on PDOS
Post by: kaypu on April 29, 2015, 13:04

thank you pro zh
i want to project the density to px, py, pz, how to write angular_momenta? 1 means p,but how to project to px or py?

Title: Re: Question on PDOS
Post by: Anders Blom on April 29, 2015, 22:32

That is currently not possible in ATK.