<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;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
The spinel structure has AB2O4</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
There are many issues; If you dope, then you would replace some atoms by others, there you break the symmetry, no longer Fd-3m</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
This new atoms have a different size the position of the atoms and the cell parameters would also change.<br>
</div>
<div id="appendonsend"></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Pablo<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div>
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div> We are trying to simulate two spinel materials viz, ABCO4 and AECO4. Both the spinels are cubic having Fd3m space group symmetry. Our query is, if we form a material AB(1-x)ExCO4, whether that
<b>would also be cubic</b> or we have to optimize the geometry by successively operating volume, c/a and b/a and force optimization?</div>
<div><br>
</div>
<div>Waiting for your response eagerly.</div>
<div><br>
</div>
<div>with regards, <br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="x_gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>