Re: [Ifeffit] [Ext] Meaning of ldosNN
Dear Alexey and Jeff, Thank you so much for your valuable input. Following your suggestions, I can analyze my data properly now. Jaskirat On Mon, Mar 4, 2024 at 3:53 PM Jeffrey Terry wrote: > Just remember that in most cases that the valence band in XPS is not > element specific. It contains signal from all elements weighted by the > photoionization cross section and element concentration. Also, the final > state in the valence band lacks > ZjQcmQRYFpfptBannerStart > This Message Is From an External Sender > This message came from outside your organization. > > ZjQcmQRYFpfptBannerEnd > Just remember that in most cases that the valence band in XPS is not > element specific. It contains signal from all elements weighted by the > photoionization cross section and element concentration. Also, the final > state in the valence band lacks a core hole. The hole is within the valence > band itself so it is in a more delocalized state. > > Things like resonant photoemission and Cooper minima can effect this > weighting significantly though > > Jeff > > Sent from my iPhone > > On Mar 4, 2024, at 4:06 AM, Alexey Boubnov > wrote: > > > Dear Jaskirat, yes, why not? I am not very familiar with XPES, but here is > a paper where they did it, and the results look similar to yours: https: > //journals. aps. org/prb/pdf/10. 1103/PhysRevB. 10. 3197. Important to > explicitly state that you are > ZjQcmQRYFpfptBannerStart > This Message Is From an External Sender > This message came from outside your organization. > > ZjQcmQRYFpfptBannerEnd > Dear Jaskirat, > > yes, why not? I am not very familiar with XPES, but here is a paper where > they did it, and the results look similar to yours: > https://urldefense.us/v3/__https://journals.aps.org/prb/pdf/10.1103/PhysRevB.10.3197__;!!G_uCfscf7eWS!aZP1BDjgsNnrOFFkY-6t0OnsOnN5mmrssJDNY5HoNmF_ntsH5djIMTbbM-6hCa2wBIYpwGp3yQqezDshnSZSeCRHP1O2G-WQAA$ > > <https://urldefense.us/v3/__https://journals.aps.org/prb/pdf/10.1103/PhysRevB.10.3197__;!!G_uCfscf7eWS!cMKBocodRU_h5F2F4HJyq3Qm8yY9ZoHkVKuo78V0bxZ3G5ZaBDYdW11j49dHzxMLkrEINUeUIg5HITg19ydmyCIovhVsHR5EXAXx$>. > Important to explicitly state that you are looking at 3d-bands. > > Best regards, > Alexey > > Am Fr., 1. März 2024 um 11:26 Uhr schrieb jaskirat brar < > jaskirat...@gmail.com>: > >> Dear Alexey, Thank you for your comments. I understood the meaning of >> ldosNN. I have one more query though. I have simulated the DOS of Ni by >> using feff and DFT. I find that the DOS corresponding to potential 01 >> (without core hole) matches >> ZjQcmQRYFpfptBannerStart >> This Message Is From an External Sender >> This message came from outside your organization. >> >> ZjQcmQRYFpfptBannerEnd >> Dear Alexey, >> >> Thank you for your comments. I understood the meaning of ldosNN. >> I have one more query though. >> >> I have simulated the DOS of Ni by using feff and DFT. I find that the DOS >> corresponding to potential 01 (without core hole) matches well with the DFT >> results, as shown in the figure below. >> >> >> Please advise me if it is appropriate to compare the DOS simulated by >> feff (corresponding to potential 01) with the DFT results and the >> experimental valence band spectra obtained from X-ray photoemission >> spectroscopy. >> >> Thanks and regards, >> >> Jaskirat >> >> On Thu, Feb 29, 2024 at 6:32 PM alexeyboubnov >> wrote: >> >>> 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 >>> ZjQcmQRYFpfptBannerStart >>> This Message Is From an External Sender >>> This message came from outside your organization. >>> >>> ZjQcmQRYFpfptBannerEnd >>> 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, >>> Alexey >>> >>> >>> >>> Sent from my T-Mobile 4G LTE Device >>> >>> Original message >>> From: jaskirat brar >>> Date: 2/29/24 08:24 (GMT+01:00) >>> To: XAFS Analysis using Ifeffit >>> Subject: Re: [Ifeffit] [Ext] Meaning of ldosNN >>> >>> Dear Alexey, Thank you for your comments. However, I still h
Re: [Ifeffit] [Ext] Meaning of ldosNN
Just remember that in most cases that the valence band in XPS is not element specific. It contains signal from all elements weighted by the photoionization cross section and element concentration. Also, the final state in the valence band lacks ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd Just remember that in most cases that the valence band in XPS is not element specific. It contains signal from all elements weighted by the photoionization cross section and element concentration. Also, the final state in the valence band lacks a core hole. The hole is within the valence band itself so it is in a more delocalized state. Things like resonant photoemission and Cooper minima can effect this weighting significantly though JeffSent from my iPhoneOn Mar 4, 2024, at 4:06 AM, Alexey Boubnov wrote: Dear Jaskirat, yes, why not? I am not very familiar with XPES, but here is a paper where they did it, and the results look similar to yours: https: //journals. aps. org/prb/pdf/10. 1103/PhysRevB. 10. 3197. Important to explicitly state that you are ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd Dear Jaskirat,yes, why not? I am not very familiar with XPES, but here is a paper where they did it, and the results look similar to yours: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.10.3197. Important to explicitly state that you are looking at 3d-bands.Best regards,AlexeyAm Fr., 1. März 2024 um 11:26 Uhr schrieb jaskirat brar <jaskirat...@gmail.com>: Dear Alexey, Thank you for your comments. I understood the meaning of ldosNN. I have one more query though. I have simulated the DOS of Ni by using feff and DFT. I find that the DOS corresponding to potential 01 (without core hole) matches ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd Dear Alexey,Thank you for your comments. I understood the meaning of ldosNN. I have one more query though.I have simulated the DOS of Ni by using feff and DFT. I find that the DOS corresponding to potential 01 (without core hole) matches well with the DFT results, as shown in the figure below.Please advise me if it is appropriate to compare the DOS simulated by feff (corresponding to potential 01) with the DFT results and the experimental valence band spectra obtained from X-ray photoemission spectroscopy.Thanks and regards,JaskiratOn Thu, Feb 29, 2024 at 6:32 PM alexeyboubnov <alexeyboub...@gmail.com> wrote: 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 ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd 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 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 ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd 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 ZjQcmQRYFpfptBannerStart This Message Is From an External Sen
Re: [Ifeffit] [Ext] Meaning of ldosNN
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
Date: 2/29/24 08:24 (GMT+01:00) To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] [Ext] Meaning of
ldosNN
#pfptBanneravcs027 { all: revert !important; display: block !important;
visibility: visible !important; opacity: 1 !important;
background-color: #D0D8DC !important;
max-width: none !important; max-height: none !important }
.pfptPrimaryButtonavcs027:hover, .pfptPrimaryButtonavcs027:focus {
background-color: #b4c1c7 !important; }
.pfptPrimaryButtonavcs027:active {
background-color: #90a4ae !important; }
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
ZjQcmQRYFpfptBannerStart
This Message Is From an External Sender
This message came from outside your organization.
ZjQcmQRYFpfptBannerEnd
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
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
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. JeffSent from
my iPhoneOn Feb 27, 2024, at 1:58 PM, alexeyboubnov
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
Date: 2/27/24 19:18 (GMT+01:00) To: XAFS Analysis using
Ifeffit 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 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 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
___Ifeffit mailing
Re: [Ifeffit] [Ext] Meaning of ldosNN
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, Jaskirat On Wed, Feb 28, 2024 at 2:04 AM Jeffrey Terry 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 > 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 > 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 > Date: 2/27/24 19:18 (GMT+01:00) > To: XAFS Analysis using Ifeffit > 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 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 > https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit__;!!G_uCfscf7eWS!cXlb8SR3ABD0trduE_RElpEBM_DbtBkS79nxAu1DCUAnjnaHRtH7W4u6U1ncW2oetNmjODeuf1F6BhOhu8L-BJMuXZJwWoVy_Q$ > > <https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit__;!!G_uCfscf7eWS!dF_FuUMpD3zCGepbCmdnpOqXNJhrQOAMiv1pA4fv3Fl0yWl83L5dZNhf1Pz4592MJ4IQZ5IljtilabSGeGwUdkyK2i0a$> > Unsubscribe: > https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/options/ifeffit__;!!G_uCfscf7eWS!cXlb8SR3ABD0trduE_RElpEBM_DbtBkS79nxAu1DCUAnjnaHRtH7W4u6U1ncW2oetNmjODeuf1F6BhOhu8L-BJMuXZLtC1muIg$ > > <https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/options/ifeffit__;!!G_uCfscf7eWS!dF_FuUMpD3zCGepbCmdnpOqXNJhrQOAMiv1pA4fv3Fl0yWl83L5dZNhf1Pz4592MJ4IQZ5IljtilabSGeGwUdr3Ze5VG$> > > ___ > Ifeffit mailing list > Ifeffit@millenia.cars.aps
Re: [Ifeffit] [Ext] Meaning of ldosNN
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. JeffSent from my iPhoneOn Feb 27, 2024, at 1:58 PM, alexeyboubnov 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 Date: 2/27/24 19:18 (GMT+01:00) To: XAFS Analysis using Ifeffit 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 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 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 ___Ifeffit mailing listIfeffit@millenia.cars.aps.anl.govhttp://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffitUnsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit___Ifeffit mailing listIfeffit@millenia.cars.aps.anl.govhttp://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffitUnsubscribe: 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
Re: [Ifeffit] [Ext] Meaning of ldosNN
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 Date:
2/27/24 19:18 (GMT+01:00) To: XAFS Analysis using Ifeffit
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 wrote:
#pfptBannerd4mrdqr { color-scheme: revert !important; writing-mode: revert
!important; -webkit-ruby-position: revert !important; color: revert !important;
font-family: revert !important; font-feature-settings: revert !important;
font-kerning: revert !important; font-optical-sizing: revert !important;
font-palette: revert !important; font-size: revert !important;
font-size-adjust: revert !important; font-stretch: revert !important;
font-style: revert !important; font-synthesis-small-caps: revert !important;
font-synthesis-style: revert !important; font-synthesis-weight: revert
!important; font-variant-alternates: revert !important; font-variant-caps:
revert !important; font-variant-east-asian: revert !important;
font-variant-emoji: revert !important; font-variant-ligatures: revert
!important; font-variant-numeric: revert !important; font-variant-position:
revert !important; font-variation-settings: revert !important; font-weight:
revert !important; text-orientation: revert !important; text-rendering: revert
!important; zoom: revert !important; -webkit-font-smoothing: revert !important;
-webkit-locale: revert !important; -webkit-text-size-adjust: revert !important;
-webkit-text-zoom: revert !important; letter-spacing: revert !important;
text-autospace: revert !important; text-spacing-trim: revert !important;
accent-color: revert !important; align-content: revert !important; align-items:
revert !important; align-self: revert !important; align-tracks: revert
!important; alignment-baseline: revert !important; alt: revert !important;
animation-composition: revert !important; animation: revert !important;
appearance: revert !important; aspect-ratio: revert !important;
backface-visibility: revert !important; background-attachment: revert
!important; background-blend-mode: revert !important; background-image: revert
!important; background-position: revert !important; background-repeat: revert
!important; background-size: revert !important; baseline-shift: revert
!important; block-step-insert: revert !important; block-step-size: revert
!important; border-collapse: revert !important; border: revert !important;
box-sizing: revert !important; break-after: revert !important; break-before:
revert !important; break-inside: revert !important; buffered-rendering: revert
!important; caption-side: revert !important; caret-color: revert !important;
clear: revert !important; clip: revert !important; clip-path: revert
!important; clip-rule: revert !important; color-interpolation: revert
!important; color-interpolation-filters: revert !important; column-count:
revert !important; column-fill: revert !important; column-gap: revert
!important; column-rule-color: revert !important; column-rule-style: revert
!important; column-rule-width: revert !important; column-span: revert
!important; column-width: revert !important; contain: revert !important;
container-name: revert !important; container-type: revert !important; content:
revert !important; content-visibility: revert !important; counter-increment:
revert !important; counter-reset: revert !important; counter-set: revert
!important; cursor: revert !important; cx: revert !important; cy: revert
!important; dominant-baseline: revert !important; empty-cells: revert
!important; fill: revert !important; fill-opacity: revert !important;
fill-rule: revert !important; filter: revert !important; flex: revert
!important; flex-flow: revert !important; float: revert !important;
flood-color: revert !important; flood-opacity: revert !important;
glyph-orientation-horizontal: revert !important; glyph-orientation-vertical:
revert !important; grid: revert !important; grid-column-end: revert !important;
grid-column-start: revert !important; grid-row-end: revert !important;
grid-row-start: revert !important; hanging-punctuation: revert !important;
hyphenate-character: revert !important; hyphens: revert !important;
image-orientation: revert !important; image-rendering: revert !important;
input-security: revert !important; isolation: revert !important;
justify-content: revert !important; justify-items: revert !important;
justify-self: revert !important; justify-tracks: revert !important; kerning
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 wrote: > > > This Message Is From an External Sender > This message came from outside your organization. > 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 > https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit__;!!G_uCfscf7eWS!dF_FuUMpD3zCGepbCmdnpOqXNJhrQOAMiv1pA4fv3Fl0yWl83L5dZNhf1Pz4592MJ4IQZ5IljtilabSGeGwUdkyK2i0a$ > > Unsubscribe: > https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/options/ifeffit__;!!G_uCfscf7eWS!dF_FuUMpD3zCGepbCmdnpOqXNJhrQOAMiv1pA4fv3Fl0yWl83L5dZNhf1Pz4592MJ4IQZ5IljtilabSGeGwUdr3Ze5VG$ > ___ 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
