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we have obtained exactly 4 times grater in energy and 4 times smaller in cell volume compared to the original FCC one. when the structure seems to be right in the energy calculation, what may cause the problem?<BR>
and beyond the converging prob, what do you expect of the frequencies to be, compared to the FCC one? like for example you expect the total energy to be 4 times grater? should there be any relation between the freq's in the SC and FCC one? which physical quantity should be the same?<BR>
Thanx<BR>
Ezad Shojaee - Tehran University<BR><br /><hr />Connect to the next generation of MSN Messenger <a href='http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline' target='_new'>Get it now! </a></body>
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