<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear all</DIV>
<DIV>I want to calculate the contribution of two terms in magnetic energy.</DIV>
<DIV>the first , is crystallin anisotropy energy and the second is shape anisotropy.</DIV>
<DIV>for crystalline anisotropy I run relax calculation for a Ni [001] nanowire with 1 1 40 kpoint and smearing =.002 and ecut =40 and ultrasoft full relativistic (includ the spin-orbit term) and true switch for noncoliin and spinorb . but the message is convergency not achieved after 100 iteration. where is the error?</DIV>
<DIV>Is there any way to determine the contribution of shape anisotrpy in total energy?</DIV>
<DIV>thanks</DIV>
<DIV> Ali Kazempour, Isfahan Univ. of .Tech, Isfahan, Iran</DIV>
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