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QuantumATK => General Questions and Answers => Topic started by: dprai on April 12, 2022, 11:29

Title: Spin Polarised PDOS with orbital contribution
Post by: dprai on April 12, 2022, 11:29

Dear experts,
Is it possible to obtain the spin polarized PDOS with respective orbital contribution?
As, the PDOS has no option for orbital contributions including spin up and spin down?
Can we project the spin contribution of the orbitals?

Title: Re: Spin Polarised PDOS with orbital contribution
Post by: Anders Blom on June 7, 2022, 02:40

The GUI doesn't have this as a pre-defined option, but you can set it up yourself in the script, combining the keywords for spin and orbital projections. See the manual for details.
https://docs.quantumatk.com/manual/Types/ProjectionGenerator/ProjectionGenerator.html#NL.Analysis.ProjectionGenerator.ProjectionGenerator
This class returns a Projection when using the generate() method, and you pass this to the "projections" keyword in ProjectedDensityOfStates