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dear users,<BR>
I am trying to optimize lattices parameters in tetragonal centered structure. putting c/a=cte and a=7.28, 7.29, 7.30 ......7.36, I've got the results on total energy: <BR>
<BR>
a=7.28 E=-1282.635<BR>
a=7.29 E=-1282.639<BR>
a=7.30 E=-1282.658<BR>
a=7.31 E=-1282.684<BR>
a=7.32 E=-1282.654<BR>
a=7.33 E=-1282.624<BR>
a=7.34 E=-1282.679<BR>
a=7.35 E=-1282.669<BR>
a=7.36 E=-1282.652<BR>
I've done the calculations twice and in each case convergence is well achieved giving same results.<BR>
so, why above a=7.31, total energy rises and drops. is it because ecutoff is too small? (ecutoff=25Ry)<BR>
thanks a lot for any answer.<BR>
<BR>
Hania Djani-AitAissa<BR>
Center of development of advanced technologies, Algiers, Algeria<BR><br /><hr />Discutez gratuitement avec vos amis en vidéo ! <a href='http://get.live.com/messenger/overview' target='_new'>Téléchargez Messenger, c'est gratuit !</a></body>
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