<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.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
{mso-style-priority:34;
margin-top:0cm;
margin-right:0cm;
margin-bottom:0cm;
margin-left:36.0pt;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
p.msonormal0, li.msonormal0, div.msonormal0
{mso-style-name:msonormal;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
span.EmailStyle19
{mso-style-type:personal;
font-family:"Calibri",sans-serif;
color:windowtext;}
span.EmailStyle20
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
/* List Definitions */
@list l0
{mso-list-id:1973317002;
mso-list-type:hybrid;
mso-list-template-ids:1965950478 947520102 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
@list l0:level1
{mso-level-text:%1-;
mso-level-tab-stop:none;
mso-level-number-position:left;
text-indent:-18.0pt;}
@list l0:level2
{mso-level-number-format:alpha-lower;
mso-level-tab-stop:none;
mso-level-number-position:left;
text-indent:-18.0pt;}
@list l0:level3
{mso-level-number-format:roman-lower;
mso-level-tab-stop:none;
mso-level-number-position:right;
text-indent:-9.0pt;}
@list l0:level4
{mso-level-tab-stop:none;
mso-level-number-position:left;
text-indent:-18.0pt;}
@list l0:level5
{mso-level-number-format:alpha-lower;
mso-level-tab-stop:none;
mso-level-number-position:left;
text-indent:-18.0pt;}
@list l0:level6
{mso-level-number-format:roman-lower;
mso-level-tab-stop:none;
mso-level-number-position:right;
text-indent:-9.0pt;}
@list l0:level7
{mso-level-tab-stop:none;
mso-level-number-position:left;
text-indent:-18.0pt;}
@list l0:level8
{mso-level-number-format:alpha-lower;
mso-level-tab-stop:none;
mso-level-number-position:left;
text-indent:-18.0pt;}
@list l0:level9
{mso-level-number-format:roman-lower;
mso-level-tab-stop:none;
mso-level-number-position:right;
text-indent:-9.0pt;}
ol
{margin-bottom:0cm;}
ul
{margin-bottom:0cm;}
--></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="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">Dear WIEN2k users<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic moment in unit cell),
WIEN2k_19.1, RKMAx:7.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">However whatever criteria I am using, the net magnetic moment goes to some values around 1 once I run force minimization. In normal scf run, only if the charge criteria is low
like 0.001 or no charge convergence, I may face net magnetic moment. <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">A typical procedure of force minimization is like this:<o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo2"><![if !supportLists]><span lang="en-CH" style="font-family:"Times New Roman",serif"><span style="mso-list:Ignore">1-<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span dir="LTR"></span><span lang="en-CH" style="font-family:"Times New Roman",serif">Coverge scf: runsp_lapw –p –fc 1 –ec 0.00001 –cc 0.00001
<span style="color:red">(result: MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915).</span><o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-18.0pt;mso-list:l0 level1 lfo2"><![if !supportLists]><span lang="en-CH" style="font-family:"Times New Roman",serif"><span style="mso-list:Ignore">2-<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span dir="LTR"></span><span lang="en-CH" style="font-family:"Times New Roman",serif">min –I –j “runsp_lapw –p –I –i 120 –cc 0.00001 –fc 2” (also tried fc=5 and 1),
<span style="color:red">(result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472)</span><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">I would like to know weather I am running wrong commands or I am missing something else, as Lawrence Mark in his text “Optimization-Notes”, mentioned that for spin polarized
cases, force minimization may need more care.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif;color:#1F4E79">* I did not see any warning in scf files.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="en-CH" style="font-family:"Times New Roman",serif">Best regards and thank you.<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"><span lang="en-CH" style="font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
</div>
</body>
</html>