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Thank You Eyvaz<BR>
for EOS in Tetragonal Systems, it was mentioned in the archive:<BR>
<BR>
You have to optimize first c/a keeping the volume fixed ... Once you have E(V), you can fit it to an equation of state, much in the same way you would for a cubic system.<BR>
<BR>
imagine we have optimized c/a for a range of volumes in a Tetragonal lattice. The program ev.x whice fits the data to an equation of state, asks to specify the lattice. Does the sentence "much in the same way you would for a cubic system" means that we should provide (a E_tot) as an input (ofcourse 'a' is according to the optimized c/a for each volume) and treat the Tetragonal like a Sc? or we should provide (V E_tot) as we do for Hexagonal systems and treat it like a Hexa? If it is the first, so we should treat BCT's like a BCC? maybe wrong, but i have much more reasonable results in the second way(treating like a Hexa)!<BR>
Thanx again<BR><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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