<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>
<div><div dir="ltr"><div><div dir="ltr"><div><font face="Tahoma" size="3" style="font-size:12pt"><br></font></div><div><font face="Tahoma" size="3" style="font-size:12pt">Dear Wien2k users</font></div><div><font face="Tahoma" size="3" style="font-size:12pt"><br></font></div><div><font face="Tahoma" size="3" style="font-size:12pt">I am PhD student</font></div><div><font face="Tahoma" size="3" style="font-size:12pt"><br></font></div><div><font face="Tahoma" size="3" style="font-size:12pt">I work on wien2k </font></div><div><font face="Tahoma" size="3" style="font-size:12pt"><br></font></div><div><font face="Tahoma" size="3" style="font-size:12pt">I want to calculate the DOS of my material</font></div><div><font face="Tahoma" size="3" style="font-size:12pt"><br></font></div><div><font face="Tahoma" size="3" style="font-size:12pt">First, i do an SCF calculation on a small mesh of k-points</font></div><div><font face="Tahoma" size="3" style="font-size:12pt">Then, i do an SCF+SO (Spin-Orbit) calculation on the same mesh</font></div><div><font face="Tahoma" size="3" style="font-size:12pt"><br></font></div><div><font face="Tahoma" size="3" style="font-size:12pt">For, the DOS, i generate a big k-point mesh</font></div><div><font face="Tahoma" size="3" style="font-size:12pt">then i run:</font></div><div><font face="Tahoma" size="3" style="font-size:12pt">x lapw1 -p</font></div><div><font face="Tahoma" size="3" style="font-size:12pt">x lapwso -p</font></div><div><font face="Tahoma" size="3" style="font-size:12pt">x lapw2 -qtl -so -p</font></div><div><font face="Tahoma" size="3" style="font-size:12pt"><br></font></div><div><font face="Tahoma" size="3" style="font-size:12pt">But, the calculation for '</font><span style="font-size: 16px;">x lapw2 -qtl -so -p' is so long,</span></div><div><span style="font-size: 16px;"><br></span></div><div><span style="font-size: 16px;">My question is if my calculation for the DOS+SO is true, or i must directly call the 'x lapw2 -qtl -so -p' </span></div><div><span style="font-size: 16px;">after the 'x lapw1 -p' , without calling the 'x lapwso -p' ?</span></div><div><span style="font-size: 16px;"><br></span></div><div><font size="3">Thanks for your help</font></div><div><font size="3"><br></font></div><div><font size="3">With my best regards</font></div><div><font size="3"><br></font></div><div><font size="3">Ali ALLAM</font></div><div><font size="3">Aix Marseille university</font></div><div><font size="3">PhD - Physics of materials</font></div><div><font size="3">Marseille 13013 - FRANCE</font></div> </div></div> </div></div><style><!--
.ExternalClass .ecxhmmessage P
{padding:0px;}
.ExternalClass body.ecxhmmessage
{font-size:10pt;font-family:Tahoma;}
--></style> </div></body>
</html>