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: revert !important; lighting-color: revert !important; line-break: revert !important; line-height: revert !important; list-style: revert !important; margin-trim: revert !important; marker: revert !important; mask: revert !important; mask-size: revert !important; mask-type: revert !important; masonry-auto-flow: revert !important; math-style: revert !important; mix-blend-mode: revert !important; object-fit: revert !important; object-position: revert !important; offset-anchor: revert !important; offset-distance: revert !important; offset-path: revert !important; offset-position: revert !important; offset-rotate: revert !important; order: revert !important; orphans: revert !important; outline: revert !important; outline-offset: revert !important; overflow-anchor: revert !important; overflow-wrap: revert !important; overflow: revert !important; page: revert !important; paint-order: revert !important; perspective: revert !important; perspective-origin: revert !important; pointer-events: revert !important; position: revert !important; print-color-adjust: revert !important; quotes: revert !important; r: revert !important; resize: revert !important; rotate: revert !important; row-gap: revert !important; rx: revert !important; ry: revert !important; scale: revert !important; scroll-behavior: revert !important; scroll-snap-align: revert !important; scroll-snap-stop: revert !important; scroll-snap-type: revert !important; scrollbar-color: revert !important; scrollbar-gutter: revert !important; scrollbar-width: revert !important; shape-image-threshold: revert !important; shape-margin: revert !important; shape-outside: revert !important; shape-rendering: revert !important; size: revert !important; speak-as: revert !important; stop-color: revert !important; stop-opacity: revert !important; stroke: revert !important; stroke-color: revert !important; stroke-dasharray: revert !important; stroke-dashoffset: revert !important; stroke-linecap: revert !important; stroke-linejoin: revert !important; stroke-miterlimit: revert !important; stroke-opacity: revert !important; stroke-width: revert !important; tab-size: revert !important; table-layout: revert !important; text-align: revert !important; text-align-last: revert !important; text-anchor: revert !important; text-box-edge: revert !important; text-box-trim: revert !important; text-decoration-color: revert !important; text-decoration: revert !important; text-decoration-skip-ink: revert !important; text-decoration-style: revert !important; text-decoration-thickness: revert !important; text-emphasis-color: revert !important; text-emphasis-position: revert !important; text-emphasis-style: revert !important; text-group-align: revert !important; text-indent: revert !important; text-justify: revert !important; text-overflow: revert !important; text-shadow: revert !important; text-transform: revert !important; text-underline-offset: revert !important; text-underline-position: revert !important; white-space: revert !important; touch-action: revert !important; transform: revert !important; transform-box: revert !important; transform-origin: revert !important; transform-style: revert !important; transition: revert !important; translate: revert !important; vector-effect: revert !important; vertical-align: revert !important; widows: revert !important; will-change: revert !important; word-break: revert !important; word-spacing: revert !important; x: revert !important; y: revert !important; z-index: revert !important; -apple-color-filter: revert !important; -apple-pay-button-style: revert !important; -apple-pay-button-type: revert !important; -internal-text-autosizing-status: revert !important; -webkit-backdrop-filter: revert !important; border-spacing: revert !important; -webkit-box-align: revert !important; -webkit-box-decoration-break: revert !important; -webkit-box-direction: revert !important; -webkit-box-flex: revert !important; -webkit-box-flex-group: revert !important; -webkit-box-lines: revert !important; -webkit-box-ordinal-group: revert !important; -webkit-box-orient: revert !important; -webkit-box-pack: revert !important; -webkit-box-reflect: revert !important; -webkit-column-axis: revert !important; -webkit-column-progression: revert !important; -webkit-cursor-visibility: revert !important; -webkit-font-size-delta: revert !important; -webkit-hyphenate-limit-after: revert !important; -webkit-hyphenate-limit-before: revert !important; -webkit-hyphenate-limit-lines: revert !important; -webkit-initial-letter: revert !important; -webkit-line-align: revert !important; -webkit-line-box-contain: revert !important; -webkit-line-clamp: revert !important; -webkit-line-grid: revert !important; -webkit-line-snap: revert !important; -webkit-marquee-direction: revert !important; -webkit-marquee-increment: revert !important; -webkit-marquee-repetition: revert !important; -webkit-marquee-speed: revert !important; -webkit-marquee-style: revert !important; -webkit-nbsp-mode: revert !important; -webkit-overflow-scrolling: revert !important; -webkit-rtl-ordering: revert !important; -webkit-tap-highlight-color: revert !important; -webkit-text-decorations-in-effect: revert !important; -webkit-text-fill-color: revert !important; -webkit-text-security: revert !important; -webkit-text-stroke-color: revert !important; -webkit-text-stroke-width: revert !important; -webkit-touch-callout: revert !important; -webkit-user-drag: revert !important; -webkit-user-modify: revert !important; -webkit-user-select: revert !important; background-clip: revert !important; background-origin: revert !important; block-size: revert !important; border-block: revert !important; border-radius: revert !important; border-end-end-radius: revert !important; border-end-start-radius: revert !important; border-inline: revert !important; border-start-end-radius: revert !important; border-start-start-radius: revert !important; inset: revert !important; box-shadow: revert !important; contain-intrinsic-block-size: revert !important; contain-intrinsic-size: revert !important; contain-intrinsic-inline-size: revert !important; height: revert !important; inline-size: revert !important; inset-block: revert !important; inset-inline: revert !important; margin-block: revert !important; margin: revert !important; margin-inline: revert !important; mask-composite: revert !important; mask-mode: revert !important; max-block-size: revert !important; max-inline-size: revert !important; min-block-size: revert !important; min-height: revert !important; min-inline-size: revert !important; min-width: revert !important; overscroll-behavior-block: revert !important; overscroll-behavior-inline: revert !important; overscroll-behavior: revert !important; padding-block: revert !important; padding: revert !important; padding-inline: revert !important; scroll-margin-block: revert !important; scroll-margin: revert !important; scroll-margin-inline: revert !important; scroll-padding-block: revert !important; scroll-padding: revert !important; scroll-padding-inline: revert !important; text-combine-upright: revert !important; width: revert !important; -webkit-background-clip: revert !important; -webkit-background-origin: revert !important; -webkit-box-shadow: revert !important; -webkit-mask: revert !important; -webkit-mask-composite: revert !important; -webkit-mask-source-type: revert !important; -webkit-text-combine: revert !important; display: block !important; visibility: visible !important; opacity: 1 !important; background-color: rgb(208, 216, 220) !important; max-width: none !important; max-height: none !important; } .pfptPrimaryButtond4mrdqr:hover, .pfptPrimaryButtond4mrdqr:focus { background-color: rgb(180, 193, 199) !important; } .pfptPrimaryButtond4mrdqr:active { background-color: rgb(144, 164, 174) !important; } 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: https://urldefense.us/v3/__http://millenia.cars.aps.anl.gov/mailman/options/...

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

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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. [image: fig.jpg] 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 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, 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

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