<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none"><!--P{margin-top:0;margin-bottom:0;} .ms-cui-menu {background-color:#ffffff;border:1px rgb(171, 171, 171) solid;font-family:'Segoe UI WPC','Segoe UI',Tahoma,'Microsoft Sans Serif',Verdana,sans-serif;font-size:10pt;color:rgb(51, 51, 51);} .ms-cui-menusection-title {display:none;} .ms-cui-ctl {vertical-align:text-top;text-decoration:none;color:rgb(51, 51, 51);} .ms-cui-ctl-on {background-color:rgb(223, 237, 250);opacity: 0.8;} .ms-cui-img-cont-float {display:inline-block;margin-top:2px} .ms-cui-smenu-inner {padding-top:0px;} .ms-owa-paste-option-icon {margin: 0px 6px 0px 6px;vertical-align:middle!important;padding-bottom: 2px;display:inline-block;} .ms-rtePasteFlyout-option:hover {background-color:rgb(223, 237, 250) !important;opacity:1 !important;} .ms-rtePasteFlyout-option {padding:8px 4px 8px 4px;outline:none;} .ms-cui-menusection {float:left; width:85px;height:24px;overflow:hidden}.wf {speak:none; font-weight:normal; font-variant:normal; text-transform:none; -webkit-font-smoothing:antialiased; vertical-align:middle; display:inline-block;}.wf-family-owa {font-family:'o365Icons'}@font-face { font-family:'o365IconsIE8'; src:url('https://r4.res.outlook.com/owa/prem/16.0.236.13/resources/styles/office365icons.ie8.eot?#iefix') format('embedded-opentype'), url('https://r4.res.outlook.com/owa/prem/16.0.236.13/resources/styles/office365icons.ie8.woff') format('woff'), url('https://r4.res.outlook.com/owa/prem/16.0.236.13/resources/styles/office365icons.ie8.ttf') format('truetype'); font-weight:normal; font-style:normal;}@font-face { font-family:'o365IconsMouse'; src:url('https://r4.res.outlook.com/owa/prem/16.0.236.13/resources/styles/office365icons.mouse.eot?#iefix') format('embedded-opentype'), url('https://r4.res.outlook.com/owa/prem/16.0.236.13/resources/styles/office365icons.mouse.woff') format('woff'), url('https://r4.res.outlook.com/owa/prem/16.0.236.13/resources/styles/office365icons.mouse.ttf') format('truetype'); font-weight:normal; font-style:normal;}.wf-family-owa {font-family:'o365IconsMouse'}.ie8 .wf-family-owa {font-family:'o365IconsIE8'}.ie8 .wf-owa-play-large:before {content:'\e254';}.notIE8 .wf-owa-play-large:before {content:'\e054';}.ie8 .wf-owa-play-large {color:#FFFFFF/*$WFWhiteColor*/;}.notIE8 .wf-owa-play-large {border-color:#FFFFFF/*$WFWhiteColor*/; width:1.4em; height:1.4em; border-width:.1em; border-style:solid; border-radius:.8em; text-align:center; box-sizing:border-box; -moz-box-sizing:border-box; padding:0.1em; color:#FFFFFF/*$WFWhiteColor*/;}.ie8 .wf-size-play-large {width:40px; height:40px; font-size:30px}.notIE8 .wf-size-play-large {width:40px; height:40px; font-size:30px}.notIE8 .wf-owa-triangle-down-small:before {content:'\e052';}.ie8 .wf-owa-triangle-down-small:before { content:'\e052';}.ie8 .wf-owa-triangle-down-small {color:#666666/*$WFGreyColor*/;}.wf-size-x20 {font-size: 20px!important;}
<!--
p
{margin-top:0;
margin-bottom:0}
.ms-cui-menu
{background-color:#ffffff;
border:1px rgb(171,171,171) solid;
font-family:'Segoe UI WPC','Segoe UI',Tahoma,'Microsoft Sans Serif',Verdana,sans-serif;
font-size:10pt;
color:rgb(51,51,51)}
.ms-cui-ctl
{vertical-align:text-top;
text-decoration:none;
color:rgb(51,51,51)}
.ms-cui-ctl-on
{background-color:rgb(223,237,250)}
.ms-cui-img-cont-float
{display:inline-block;
margin-top:2px}
.ms-cui-smenu-inner
{padding-top:0px}
.ms-owa-paste-option-icon
{margin:0px 6px 0px 6px;
vertical-align:middle!important;
padding-bottom:2px;
display:inline-block}
.ms-rtePasteFlyout-option
{padding:8px 4px 8px 4px;
outline:none}
.ms-cui-menusection
{float:left;
width:85px;
height:24px;
overflow:hidden}
.wf
{speak:none;
font-weight:normal;
font-variant:normal;
text-transform:none;
vertical-align:middle;
display:inline-block}
.wf-family-owa
{font-family:'o365Icons'}
@font-face
{font-family:'o365IconsIE8';
font-weight:normal;
font-style:normal}
@font-face
{font-family:'o365IconsMouse';
font-weight:normal;
font-style:normal}
.wf-family-owa
{font-family:'o365IconsMouse'}
.ie8 .wf-family-owa
{font-family:'o365IconsIE8'}
.notIE8 .wf-owa-play-large
{border-color:#FFFFFF;
width:1.4em;
height:1.4em;
border-width:.1em;
border-style:solid;
text-align:center;
padding:0.1em;
color:#FFFFFF}
.ie8 .wf-size-play-large
{width:40px;
height:40px;
font-size:30px}
.notIE8 .wf-size-play-large
{width:40px;
height:40px;
font-size:30px}
.wf-size-x20
{font-size:20px!important}
.ms-cui-menu
{background-color:#ffffff;
border:1px rgb(171,171,171) solid;
font-family:'Segoe UI WPC','Segoe UI',Tahoma,'Microsoft Sans Serif',Verdana,sans-serif;
font-size:10pt;
color:rgb(51,51,51)}
.ms-cui-ctl
{vertical-align:text-top;
text-decoration:none;
color:rgb(51,51,51)}
.ms-cui-ctl-on
{background-color:rgb(223,237,250)}
.ms-cui-img-cont-float
{display:inline-block;
margin-top:2px}
.ms-cui-smenu-inner
{padding-top:0px}
.ms-owa-paste-option-icon
{margin:0px 6px 0px 6px;
vertical-align:middle!important;
padding-bottom:2px;
display:inline-block}
.ms-rtePasteFlyout-option
{padding:8px 4px 8px 4px;
outline:none}
.ms-cui-menusection
{float:left;
width:85px;
height:24px;
overflow:hidden}
.wf
{speak:none;
font-weight:normal;
font-variant:normal;
text-transform:none;
vertical-align:middle;
display:inline-block}
.wf-family-owa
{font-family:'o365Icons'}
@font-face
{font-family:'o365IconsIE8';
font-weight:normal;
font-style:normal}
@font-face
{font-family:'o365IconsMouse';
font-weight:normal;
font-style:normal}
.wf-family-owa
{font-family:'o365IconsMouse'}
.ie8 .wf-family-owa
{font-family:'o365IconsIE8'}
.notIE8 .wf-owa-play-large
{border-color:#FFFFFF;
width:1.4em;
height:1.4em;
border-width:.1em;
border-style:solid;
text-align:center;
padding:0.1em;
color:#FFFFFF}
.ie8 .wf-size-play-large
{width:40px;
height:40px;
font-size:30px}
.notIE8 .wf-size-play-large
{width:40px;
height:40px;
font-size:30px}
.wf-size-x20
{font-size:20px!important}
-->
<!--
p
{margin-top:0;
margin-bottom:0}
.ms-cui-menu
{background-color:#ffffff;
border:1px rgb(171,171,171) solid;
font-family:'Segoe UI WPC','Segoe UI',Tahoma,'Microsoft Sans Serif',Verdana,sans-serif;
font-size:10pt;
color:rgb(51,51,51)}
.ms-cui-ctl
{vertical-align:text-top;
text-decoration:none;
color:rgb(51,51,51)}
.ms-cui-ctl-on
{background-color:rgb(223,237,250)}
.ms-cui-img-cont-float
{display:inline-block;
margin-top:2px}
.ms-cui-smenu-inner
{padding-top:0px}
.ms-owa-paste-option-icon
{margin:0px 6px 0px 6px;
vertical-align:middle!important;
padding-bottom:2px;
display:inline-block}
.ms-rtePasteFlyout-option
{padding:8px 4px 8px 4px;
outline:none}
.ms-cui-menusection
{float:left;
width:85px;
height:24px;
overflow:hidden}
.wf
{speak:none;
font-weight:normal;
font-variant:normal;
text-transform:none;
vertical-align:middle;
display:inline-block}
.wf-family-owa
{font-family:'o365Icons'}
@font-face
{font-family:'o365IconsIE8';
font-weight:normal;
font-style:normal}
@font-face
{font-family:'o365IconsMouse';
font-weight:normal;
font-style:normal}
.wf-family-owa
{font-family:'o365IconsMouse'}
.ie8 .wf-family-owa
{font-family:'o365IconsIE8'}
.notIE8 .wf-owa-play-large
{border-color:#FFFFFF;
width:1.4em;
height:1.4em;
border-width:.1em;
border-style:solid;
text-align:center;
padding:0.1em;
color:#FFFFFF}
.ie8 .wf-size-play-large
{width:40px;
height:40px;
font-size:30px}
.notIE8 .wf-size-play-large
{width:40px;
height:40px;
font-size:30px}
.wf-size-x20
{font-size:20px!important}
-->
--></style>
</head>
<body dir="ltr">
<div id="OWAFontStyleDivID" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif">Dear WIEN2k users,</font></p>
<p><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"> I want to make some corrections;</font></p>
<p> I was not calculating the optic properties correctly, I was using</p>
<p><br>
</p>
<p>x optic -up</p>
<p>x optic -dn</p>
<p><br>
</p>
<p>for the calculations with spin-orbit coupling<br>
</p>
<p>but when I use the correct options;<br>
</p>
<p><br>
</p>
<p>x optic -c -so -up</p>
<p>x optic -c -so -dn</p>
<p><br>
</p>
<p>I get the same 'up' and 'dn' values.</p>
<p>The following is the corrected message;<br>
</p>
<p><br>
</p>
<p><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"> </font>
<br>
</p>
<div style="color: rgb(40, 40, 40);" dir="ltr">
<div id="divRplyFwdMsg" dir="ltr"></div>
<div>
<div id="OWAFontStyleDivID" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
<style type="text/css" style="">
<!--
p
{margin-top:0;
margin-bottom:0}
.ms-cui-menu
{background-color:#ffffff;
border:1px rgb(171,171,171) solid;
font-family:'Segoe UI WPC','Segoe UI',Tahoma,'Microsoft Sans Serif',Verdana,sans-serif;
font-size:10pt;
color:rgb(51,51,51)}
.ms-cui-ctl
{vertical-align:text-top;
text-decoration:none;
color:rgb(51,51,51)}
.ms-cui-ctl-on
{background-color:rgb(223,237,250)}
.ms-cui-img-cont-float
{display:inline-block;
margin-top:2px}
.ms-cui-smenu-inner
{padding-top:0px}
.ms-owa-paste-option-icon
{margin:0px 6px 0px 6px;
vertical-align:middle!important;
padding-bottom:2px;
display:inline-block}
.ms-rtePasteFlyout-option
{padding:8px 4px 8px 4px;
outline:none}
.ms-cui-menusection
{float:left;
width:85px;
height:24px;
overflow:hidden}
.wf
{speak:none;
font-weight:normal;
font-variant:normal;
text-transform:none;
vertical-align:middle;
display:inline-block}
.wf-family-owa
{font-family:'o365Icons'}
@font-face
{font-family:'o365IconsIE8';
font-weight:normal;
font-style:normal}
@font-face
{font-family:'o365IconsMouse';
font-weight:normal;
font-style:normal}
.wf-family-owa
{font-family:'o365IconsMouse'}
.ie8 .wf-family-owa
{font-family:'o365IconsIE8'}
.notIE8 .wf-owa-play-large
{border-color:#FFFFFF;
width:1.4em;
height:1.4em;
border-width:.1em;
border-style:solid;
text-align:center;
padding:0.1em;
color:#FFFFFF}
.ie8 .wf-size-play-large
{width:40px;
height:40px;
font-size:30px}
.notIE8 .wf-size-play-large
{width:40px;
height:40px;
font-size:30px}
.wf-size-x20
{font-size:20px!important}
-->
</style>
<div id="OWAFontStyleDivID" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear WIEN2k users,</p>
<p> I am trying to calculate the plasma frequency for a magnetic system.</p>
<p> I find that if the calculation is with spin-orbit coupling then the 'up' and 'dn' values are the same, so I tried the CrO2 system;</p>
<p><br>
</p>
<p>a=b=4.36A</p>
<p>c=2.897</p>
<p>angles=90</p>
<p>group: 136 (P 42/m n m)</p>
<p><br>
</p>
<p>This is a half metal compound, that is, there is a gap in the minority spin (in this case, in other systems the gap is in the mayority spin)</p>
<p><br>
</p>
<p>The plasma frequency squared is proportional to the electronic component of the conductivity, so the plasma frequency shoud be cero for the down spin;<br>
</p>
<p><br>
</p>
<p>runsp -orb</p>
<p><br>
CrO2.outputjointup- w_p_xx w_p_zz [eV]<br>
CrO2.outputjointup- 1.4563 0.9833<br>
CrO2.outputjointdn- 0.0000 0.0000</p>
<p><br>
</p>
<p>so far it is fine....<br>
</p>
<p><br>
</p>
<p>but when the spin-orbit coupling is included then</p>
<p><br>
</p>
<p>runsp -orb -so</p>
<p><br>
CrO2.outputjointup- 1.4784 0.9956<br>
CrO2.outputjointdn- 1.4784 0.9956</p>
<p><br>
</p>
<p>which is inconsistent with the fact that there is a gap in the 'dn' spin</p>
<p><br>
</p>
<p>Here the calculation is not very accurate, that is,</p>
<p>RxK=7 with 100 k-points </p>
<p><br>
</p>
<p>But with a more accurate calculation the same inconsistencies are found.</p>
<p><br>
</p>
<p> Saludos</p>
<p><br>
</p>
<p> Pablo de la Mora<br>
<br>
</p>
</div>
</div>
</div>
</div>
</div>
</body>
</html>