Author Topic: Orbital-decomposed DOS  (Read 1924 times)

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Offline Fraenzine

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Orbital-decomposed DOS
« 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, dzĀ²,.... 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!

Offline Anders Blom

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Re: Orbital-decomposed DOS
« Reply #1 on: October 1, 2015, 22:20 »
Yup, definitely on the to-do list for 2016, all of it :)

Offline Dipankar Saha

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Re: Orbital-decomposed DOS
« Reply #2 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?
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Dipankar

Offline Anders Blom

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Re: Orbital-decomposed DOS
« Reply #3 on: October 1, 2015, 22:57 »
Not really since it's not energy-resolved, and also not available for VASP results.

Offline Dipankar Saha

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Re: Orbital-decomposed DOS
« Reply #4 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' 4dxy,yz,xz orbitals or, not...!!

Offline Anders Blom

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Re: Orbital-decomposed DOS
« Reply #5 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 :) )

Offline Dipankar Saha

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Re: Orbital-decomposed DOS
« Reply #6 on: October 1, 2015, 23:32 »
Ohhhh...yes..!!  :P / However....thanks a lot Anders for the reply...!! :)

Best_
Dipankar