Hi Jeff, If i recall it correctly, ldosNN correspond to the unique potentials NN, with the relevant orbitals within each file. Just noticed that you replied in a different way, which might be confusing. Best regards, Alexey Sent from my T-Mobile
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Hi Jeff,
If i recall it correctly, ldosNN correspond to the unique potentials NN, with the relevant orbitals within each file.
Just noticed that you replied in a different way, which might be confusing.
Best regards,
Alexey
Sent from my T-Mobile 4G LTE Device
-------- Original message --------
From: Jeffrey Terry <terryj@iit.edu>
Date: 2/27/24 19:18 (GMT+01:00)
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] [Ext] Meaning of ldosNN
Hi Jaskirat,
Those are the s (l=0), p (l=1), and d (l=2) projected local density of states calculated using the potentials and atom geometries that you put in your model within the distance range that you told it to use when you set up the calculation.
Jeff
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On Feb 27, 2024, at 12:05 PM, jaskirat brar <jaskiratb23@gmail.com> wrote:
Dear list I have a question regarding DOS calculations using feff. (I am using feff8. 2) I have calculated the DOS of V-doped Ni, with Ni as the central atom and Ni and V as neighboring atoms. The potential indexes are 0 - Ni 1 - Ni 2 - VI have
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Dear list
I have a question regarding DOS calculations using feff. (I am using feff8.2)
I have calculated the DOS of V-doped Ni, with Ni as the central atom and Ni and V as neighboring atoms. The potential indexes are
0 - Ni
1 - Ni
2 - V
I have obtained ldos00.dat, ldos01.dat, and ldos02.dat files corresponding to the l-projected DOS for the NNth potential index.
I am not clear about the meaning of ldosNN.
Does it correspond to the DOS of the central atom modified by the presence of the potential index NN? If yes, does ldos02 contain the effect of both potentials 01 and 02 or that of just 02?
If this is not the case, what does ldosNN mean?
Kindly provide your comments to clarify this.
Thanks in advance.
Jaskirat Brar
FMP Lab, South Campus
IIT Mandi, H.P., India