<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear users,<br> let me make it clear. I want to calculate the MAE of a multilayer system of Fe/W<br>I did complete spin polarized scf calculations for this system . I took the result of the well converged (of charge and forces) and ran initso script ,<br>for both 001 and 100 directions, but with the same input number of k points , I got diffrent <br>k-list ( same k mesh), the question is why? and how can I unify this list to calculate the MAE ?<br><br>Thanks<br>Bothina <br><br>--- On <b>Thu, 9/17/09, bothina hamad <i><both_hamad@yahoo.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: bothina hamad <both_hamad@yahoo.com><br>Subject: [Wien] MAE<br>To: "A Mailing list for
WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br>Date: Thursday, September 17, 2009, 6:37 PM<br><br><div id="yiv1678934837"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;" valign="top">Dear users,<br> I am performing spin-orbit coupling calculations to calculate the magnetocrystalline anisotropy energy. So does it make sence to obtain two different number of k points after initialization for 001 and 100 dirction for the same k-mesh? <br><br>Best regards<br>Bothina<br><br></td></tr></tbody></table><br>
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