Dear Jaskirat,0 is the absorber being excited so it has a core hole, 1 is
another Ni, without the core hole. They are slightly different, even if they
are equivalent atoms in the alloy. Hope this helps. Best regards, AlexeySent
from my T-Mobile 4G LTE Device
-------- Original message --------From: jaskirat brar <jaskirat...@gmail.com>
Date: 2/29/24 08:24 (GMT+01:00) To: XAFS Analysis using Ifeffit
<ifeffit@millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] [Ext] Meaning of
ldosNN
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Dear Alexey, Thank you for your comments. However, I still have a doubt. The
ldos01. dat and ldos02. dat both correspond to Ni atoms, but the DOS looks
different. I can not understand why it is so. Could you comment on this, or
maybe suggest
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Dear Alexey,Thank you for your comments.However, I still have a doubt.The
ldos01.dat and ldos02.dat both correspond to Ni atoms, but the DOS looks
different. I can not understand why it is so.Could you comment on this, or
maybe suggest some references that can help me understand this.Thanks and
regards,JaskiratOn Wed, Feb 28, 2024 at 2:04 AM Jeffrey Terry <ter...@iit.edu>
wrote:
Now I don’t remember which one it is(was). I thought there was a separate file
for each projection. In a few minutes I’ll go run a calculation and double
check. Should have done that first instead of relying on memory. JeffSent from
my iPhoneOn
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Now I don’t remember which one it is(was). I thought there was a separate file
for each projection. In a few minutes I’ll go run a calculation and double
check. Should have done that first instead of relying on memory. JeffSent from
my iPhoneOn Feb 27, 2024, at 1:58 PM, alexeyboubnov <alexeyboub...@gmail.com>
wrote:
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
<ter...@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. JeffSent from my iPhoneOn Feb 27,
2024, at 12:05 PM, jaskirat brar <jaskirat...@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 listI 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 are0 - Ni1 - Ni2 - VI
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 BrarFMP Lab, South CampusIIT Mandi, H.P., India
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