<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Aptos;
panose-1:2 11 0 4 2 2 2 2 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
font-size:12.0pt;
font-family:"Aptos",sans-serif;
mso-ligatures:standardcontextual;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:#467886;
text-decoration:underline;}
span.EmailStyle19
{mso-style-type:personal-reply;
font-family:"Aptos",sans-serif;
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;
mso-ligatures:none;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
/* List Definitions */
@list l0
{mso-list-id:136917633;
mso-list-template-ids:-1842442678;}
@list l1
{mso-list-id:140276843;
mso-list-template-ids:-72032844;}
@list l1:level1
{mso-level-tab-stop:.5in;
mso-level-number-position:left;
text-indent:-.25in;}
@list l1:level2
{mso-level-tab-stop:1.0in;
mso-level-number-position:left;
text-indent:-.25in;}
@list l1:level3
{mso-level-tab-stop:1.5in;
mso-level-number-position:left;
text-indent:-.25in;}
@list l1:level4
{mso-level-tab-stop:2.0in;
mso-level-number-position:left;
text-indent:-.25in;}
@list l1:level5
{mso-level-tab-stop:2.5in;
mso-level-number-position:left;
text-indent:-.25in;}
@list l1:level6
{mso-level-tab-stop:3.0in;
mso-level-number-position:left;
text-indent:-.25in;}
@list l1:level7
{mso-level-tab-stop:3.5in;
mso-level-number-position:left;
text-indent:-.25in;}
@list l1:level8
{mso-level-tab-stop:4.0in;
mso-level-number-position:left;
text-indent:-.25in;}
@list l1:level9
{mso-level-tab-stop:4.5in;
mso-level-number-position:left;
text-indent:-.25in;}
ol
{margin-bottom:0in;}
ul
{margin-bottom:0in;}
--></style>
</head>
<body lang="EN-US" link="#467886" vlink="#96607D" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt">Dear Stepan and Wanier Team/Experts,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">In continuation to this thread: Thank you so much Stepan for your informative response. I will note your points and proceed accordingly.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Could you please also respond to my other questions there?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Abhiyan<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span style="font-family:"Calibri",sans-serif;color:black;mso-ligatures:none">From:
</span></b><span style="font-family:"Calibri",sans-serif;color:black;mso-ligatures:none">"Pandit, Abhiyan" <abhiyan.pandit@csun.edu><br>
<b>Date: </b>Wednesday, April 23, 2025 at 2:01 PM<br>
<b>To: </b>"wannier@lists.quantum-espresso.org" <wannier@lists.quantum-espresso.org><br>
<b>Cc: </b>Nicola Marzari <nicola.marzari@epfl.ch><br>
<b>Subject: </b>Help: WF centering and projected band dos calculations<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="mso-ligatures:none"><o:p> </o:p></span></p>
</div>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none">Dear Wannier Developer(s),</span><span style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none">I am using VASP(V-6.5.1)+Wannier90 interface to wannierise the atomic orbitals. <u>Referring to my sample files</u> (INCAR, wannier90.win, and wannier90.wout for bcc Rb) shared
in the link: <a href="https://drive.google.com/file/d/19qJwwRKMPEuFVzx_oRowaJae5PCCg06F/view?usp=sharing">
https://drive.google.com/file/d/19qJwwRKMPEuFVzx_oRowaJae5PCCg06F/view?usp=sharing</a></span><span style="font-size:11.0pt;mso-ligatures:none">
<span style="color:black">, I have following queries (which I could not resolve (or not working) through the general overview of the Wannier90 User Guide + Email/Discussion archive).</span></span><span style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoNormal" style="color:black;mso-list:l1 level1 lfo3"><span style="font-size:11.0pt;mso-ligatures:none">How can I constrain (tags to be modified) the Wannier functions (WFs) to completely localize at the desired/finite positions (at defined projection
sites) that I want? </span><span style="mso-ligatures:none"><o:p></o:p></span></li><li class="MsoNormal" style="color:black;mso-list:l1 level1 lfo3"><span style="font-size:11.0pt;mso-ligatures:none">Would the output WFs (*.xsf) be in the same order as the defined projections in the input? How to make this happen if it is not present in my
current input file?</span><span style="mso-ligatures:none"><o:p></o:p></span></li><li class="MsoNormal" style="color:black;mso-list:l1 level1 lfo3"><span style="font-size:11.0pt;mso-ligatures:none">Although I input dos_project and band_project tags, I just get seedname-dos.dat with just two columns, should be total dos; and seedname_band.dat.
What other tags should I input and to which files and format would these be written?</span><span style="mso-ligatures:none"><o:p></o:p></span></li><li class="MsoNormal" style="color:black;mso-list:l1 level1 lfo3"><span style="font-size:11.0pt;mso-ligatures:none">Any obvious comments or feedbacks from your side over my inputs for improvements or better accuracy?</span><span style="mso-ligatures:none"><o:p></o:p></span></li></ol>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none">P.S.: This is reposted to my initial post of 04/20/2025 (I changed file attachment to the sharing option here as suggested by Prof. Marzari). <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none">Thank you so much for your valuable support.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none">Best,</span><span style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none">Abhiyan Pandit, PhD</span><span style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none">Postdoctoral Researcher, </span><span style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;color:black;mso-ligatures:none">California State University, Northridge, CA, USA</span><span style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
</div>
</body>
</html>