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

ZjQcmQRYFpfptBannerStart

This Message Is From an External Sender

This message came from outside your organization.

 

ZjQcmQRYFpfptBannerEnd

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. 

Jeff

Sent from my iPhone

On Feb 27, 2024, at 1:58 PM, alexeyboubnov <alexeyboubnov@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

ZjQcmQRYFpfptBannerStart

This Message Is From an External Sender

This message came from outside your organization.

 

ZjQcmQRYFpfptBannerEnd

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

Sent from my iPhone

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

ZjQcmQRYFpfptBannerStart

This Message Is From an External Sender

This message came from outside your organization.

 

ZjQcmQRYFpfptBannerEnd

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

_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

_______________________________________________
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit