QuantumATK Forum

General => Future Releases => Topic started by: Fraenzine on September 30, 2015, 17:23

Title: Orbital-decomposed DOS
Post by: Fraenzine on September 30, 2015, 17:23

Hello,

It would be great if it was possible to project the DOS (vasp DOSCAR) not only onto different shells (s,p,d,f) but also to do the decomposition of dxz, dxy, dz²,.... in a similar way p4v (python for vasp) does it! This would be really crucial some analysis!
I think it was suggested already more than a year ago, will it be in the consecutive vnl-version?

Another suggestion: when doing atom-or orbital-decomposed DOS, it would be great to be able to add more lines in the same graph, e.g. to see the total DOS and the DOS of atom 1 and/or p-orbitals of atom one in the same plot!

Thanks a lot!

Title: Re: Orbital-decomposed DOS
Post by: Anders Blom on October 1, 2015, 22:20

Yup, definitely on the to-do list for 2016, all of it :)

Title: Re: Orbital-decomposed DOS
Post by: Dipankar Saha on October 1, 2015, 22:46

Dr. Anders Blom,
For the time being...can we take help of the Mulliken Population Report, in this regard ?? If yes, ...how accurate that would be?
Regards_
Dipankar

Title: Re: Orbital-decomposed DOS
Post by: Anders Blom on October 1, 2015, 22:57

Not really since it's not energy-resolved, and also not available for VASP results.

Title: Re: Orbital-decomposed DOS
Post by: Dipankar Saha on October 1, 2015, 23:06

In my case.... I don't really have to compare it with any VASP result...../ Rather, I have to see.... whether a donor atom can pump electron into the incomplete 'Mo' 4d_xy,yz,xz orbitals or, not...!!

Title: Re: Orbital-decomposed DOS
Post by: Anders Blom on October 1, 2015, 23:23

For that the Mulliken populations work (but it is a bit unrelated to the original question of this topic :) )

Title: Re: Orbital-decomposed DOS
Post by: Dipankar Saha on October 1, 2015, 23:32

Ohhhh...yes..!!  :P / However....thanks a lot Anders for the reply...!! :)

Best_
Dipankar