<html xmlns:v="urn:schemas-microsoft-com:vml" 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=us-ascii">
<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;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:#0563C1;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:#954F72;
text-decoration:underline;}
p.MsoPlainText, li.MsoPlainText, div.MsoPlainText
{mso-style-priority:99;
mso-style-link:"Plain Text Char";
margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Calibri",sans-serif;
color:windowtext;}
span.PlainTextChar
{mso-style-name:"Plain Text Char";
mso-style-priority:99;
mso-style-link:"Plain Text";
font-family:"Calibri",sans-serif;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri",sans-serif;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="#0563C1" vlink="#954F72">
<div class="WordSection1">
<p class="MsoPlainText"><span lang="en-CH" style="font-family:"Times New Roman",serif">Dear Prof. Blaha<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-family:"Times New Roman",serif">For oxygen ions there are some moments that I do not understand it. Without force minimization, net moments is zero.<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:#5B9BD5">MMT: 0.94<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00070 (Lu1)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00769 (Sc1)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00593 (Sc2)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.00353 (Lu2)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 3.78782 (Fe1)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.05026 (O)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.08167(O)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.12328(O)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.14614(O)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI010: MAGNETIC MOMENT IN SPHERE 10 = -0.31444(O)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.34985(O)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.33067(O)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.36226(O)<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="en-CH" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:red">:MMI014: MAGNETIC MOMENT IN SPHERE 14 = -3.59472 (Fe2)<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">Ali<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoPlainText">-----Original Message-----<br>
From: Wien [mailto:wien-bounces@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha<br>
Sent: Friday, 13 March 2020 16:21<br>
To: wien@zeus.theochem.tuwien.ac.at<br>
Subject: Re: [Wien] Force minimization, net magnetic moment<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">I don't understand:<o:p></o:p></p>
<p class="MsoPlainText"> MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">How can a moment of +3.6 and -0.35 cancel to almost zero moment in the cell ??<o:p></o:p></p>
<p class="MsoPlainText">There must be some other atoms carrying a sizable moment.<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">or MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472 these 2 Fe moments nearly cancel, bu you have a large MMT ???<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">Check the other moments. And if you stated those atoms with FM moments (Lu, Sc, O), redo the calculations with either zero or AFM moments for these atoms.<o:p></o:p></p>
<p class="MsoPlainText"><o:p> </o:p></p>
<p class="MsoPlainText">On 3/13/20 3:59 PM, Ali Baghizhadeh wrote:<o:p></o:p></p>
<p class="MsoPlainText">> Dear WIEN2k users<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3,
<o:p></o:p></p>
<p class="MsoPlainText">> with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so
<o:p></o:p></p>
<p class="MsoPlainText">> net zero magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7.<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> However whatever criteria I am using, the net magnetic moment goes to
<o:p></o:p></p>
<p class="MsoPlainText">> some values around 1 once I run force minimization. In normal scf run,
<o:p></o:p></p>
<p class="MsoPlainText">> only if the charge criteria is low like 0.001 or no charge
<o:p></o:p></p>
<p class="MsoPlainText">> convergence, I may face net magnetic moment.<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> A typical procedure of force minimization is like this:<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> 1-Coverge scf: runsp_lapw –p –fc 1 –ec 0.00001 –cc 0.00001 (result:
<o:p></o:p></p>
<p class="MsoPlainText">> MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915).<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> 2-min –I –j “runsp_lapw –p –I –i 120 –cc 0.00001 –fc 2” (also tried
<o:p></o:p></p>
<p class="MsoPlainText">> fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472)<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> I would like to know weather I am running wrong commands or I am
<o:p></o:p></p>
<p class="MsoPlainText">> missing something else, as Lawrence Mark in his text <o:p>
</o:p></p>
<p class="MsoPlainText">> “Optimization-Notes”, mentioned that for spin polarized cases, force
<o:p></o:p></p>
<p class="MsoPlainText">> minimization may need more care.<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> * I did not see any warning in scf files.<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> Best regards and thank you.<o:p></o:p></p>
<p class="MsoPlainText">> <o:p></o:p></p>
<p class="MsoPlainText">> Ali<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
</body>
</html>