<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 12pt;
font-family:Calibri
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>hello all,<div>can any one tell me how to use supercell calculations for bulk.</div><div>I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell, the super.struct contains 16 atoms..How??not understanding</div><div>Moreover, I had to make changes in it..Let one Zn is replaced by Indium..The calculation proceeds in a strange way..calculations give struct file in between init_lapw.. which shows one atom number less than the atoms in the supercell.struct</div><div>1)Is that net considering Indium ?</div><div>2)If i had to change the name of the file to ZnSIn after doping one Indium atom?</div><div><br></div><div>Please help..I am not been able to do calculations..moreover i dont get a proper tutorial for this?</div><div>waiting for the response</div><div>Ajay</div> </div></body>
</html>