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<meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">It depends on the level of theory implemented in the codes you want to compare with. SB<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 29 Apr 2022, at 14:09, Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" class="">vivekppn@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><font face="verdana, sans-serif" class="">Dear Stefano Baroni,<br class=""><br class=""><span class="gmail_default" style=""></span>I apologise for not conveying the message clearly. To convert energy (eV) to wavelength (nm), I used the formula (nm = hc/eV), and I even made graphs like "Wavelength vs Absorption"<span class="gmail_default" style="font-family:verdana,sans-serif">.</span> My main concern is that if I use this approach (eels.x), will I be able to compare my results to other DFT results that have previously been published using VASP code and etc?</font><div class=""><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px" class=""><span style="background-color: transparent; font-family: "times new roman", serif;" class=""><br class=""></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><font face="verdana, sans-serif" class=""><span style="background-color: transparent;" class="">Kind Regards,</span><br class=""></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">Vivek C</font></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class=""><br class=""></font></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">__________________________________</font></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">PhD researcher</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class=""><span lang="EN-US" class="">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)" class=""></span></font></p><p class="MsoNormal" align="left"><font face="verdana, sans-serif" class=""><span lang="EN-US" class=""><font class="">National University of Ireland Galway,</font><font color="#3366ff" class=""> </font></span></font><span style="font-family: verdana, sans-serif; background-color: transparent;" class="">Ireland</span></p></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank" class="">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class=""><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ" class=""><br class=""></div></div></div></div></div></div></div></div></div></div><br class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Apr 29, 2022 at 11:41 AM Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" class="">vivekppn@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class=""><div class="gmail_default" style="font-family:verdana,sans-serif">Dear Iurii,<br clear="all" class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif">Thank you very much for your prompt response. </div><div class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif">The provided paper is very useful. I have gone through the paper and the absorption graph of "Photon energy (eV) vs Absorption", but the study I am doing will require "Wavelength (nm) vs Absorption". I want your thoughts on, if I can make use of turbo_eels.x method to produce the graph such as "Wavelength (nm) vs Absorption" to study the absorption properties of the material. Because others have studied/predicted their materials absorption properties using the wavelength graph. I want to compare my absorption properties with them.</div><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px" class=""><span style="background-color: transparent; font-family: "times new roman", serif;" class=""><br class=""></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><font face="verdana, sans-serif" class=""><span style="background-color: transparent;" class="">Kind Regards,</span><br class=""></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">Vivek C</font></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class=""><br class=""></font></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">__________________________________</font></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">PhD researcher</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class=""><span lang="EN-US" class="">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)" class=""></span></font></p><p class="MsoNormal" align="left"><font face="verdana, sans-serif" class=""><span lang="EN-US" class=""><font class="">National University of Ireland Galway,</font><font color="#3366ff" class=""> </font></span></font><span style="font-family: verdana, sans-serif; background-color: transparent;" class="">Ireland</span></p></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank" class="">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class=""><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ" class=""><br class=""></div></div></div></div></div></div></div></div></div></div><br class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" target="_blank" class="">vivekppn@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr" class=""><div class="gmail_default" style="font-family:verdana,sans-serif">Hello Everyone,<br clear="all" class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif">I tried to predict the absorption spectrum properties of pure and TM cations -doped TiO2 by using turbo_davidson, turbo_lanczos, and epsilon.x methods. But I could not bring results due to multiple issues with TDDFT (i.e., PPs issues and metallic properties of the material issues, etc). To study the absorption spectrum of TiO2, I used turbo_eels.x method and produced fine graphs (wavelength vs absorption) whose values (such as maximum absorption point and absorption edge) are in good agreement with existing DFT work. </div><div class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></div><div class="gmail_default" style="font-family:verdana,sans-serif">I'm wondering if I can use this absorption spectrum results in a research paper. If any of you have done something similar (such as developing an absorption spectrum using the turbo_eels.x approach) in your DFT work and had it published in a journal, I request you please email me with more details so that I can use it for citation. It would be very helpful for me in my research.</div><div class="gmail_default" style="font-family:verdana,sans-serif"> </div><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><font face="verdana, sans-serif" class=""><span style="background-color: transparent;" class="">T<span class="gmail_default" style="font-family:verdana,sans-serif">hanking you.</span></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><font face="verdana, sans-serif" class=""><span style="background-color: transparent;" class=""><span class="gmail_default" style="font-family:verdana,sans-serif"><br class=""></span></span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><font face="verdana, sans-serif" class=""><span style="background-color: transparent;" class=""><span class="gmail_default" style="font-family:verdana,sans-serif"></span>Kind Regards,</span></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px" class=""><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class="">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">PhD researcher</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style=""><span lang="EN-US" class=""><font face="verdana, sans-serif" class="">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style=""><font face="verdana, sans-serif" class=""><span lang="EN-US" class="">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)" class=""></span></font></p><p class="MsoNormal" align="left"><font face="verdana, sans-serif" class=""><span lang="EN-US" class=""><font class="">National University of Ireland Galway,</font><font color="#3366ff" class=""> </font></span></font><span style="font-family: verdana, sans-serif; background-color: transparent;" class="">Ireland</span></p></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank" class="">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="" class=""><font face="verdana, sans-serif" class="">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class=""><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ" class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div>
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<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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