<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:8pt"><div><span>Hello Everyone,</span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>I obtained a lattice paraemter(alat) of 3.51 A by inspection of a plot after running a convergence test using an ecut of 60 Ry, kpoint of 13 and a pbe pseudopotential (Ni.pbe-n-kjpaw_psl.0.1.UPF) for Nickel. <br></span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>But when i fitted the curve, I obtained a lattice parameter of 3.53 A all compared to an experimentally obtained Lattice parameter of 3.52 A.</span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>Besides the above, I earlier made the same calucation using a pz pseudopotential (Ni.pz-nd-rrkjus.UPF) which underestimated
the alat giving me 3.42A. <br></span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Am I on the right track please?<br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size:
10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>Kind Regards,</span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 10.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>Elliot<br class=""></span></div><div> </div><div><font size="1"><span style="font-weight:bold;text-decoration:underline;">Elliot Sarpong Menkah</span><br><font size="1">Graduate Student - Computatio<font size="1">nal Chemistry / Computational Material Science.<br><font size="1">Theoretical and Computational Chemistry<br>Dept. of Chemistry</font><br
style="font-style:italic;"></font></font><span style="font-style:italic;">Kwame Nkrumah University of Science and Technology (KNUST),</span><br style="font-style:italic;"><span style="font-style:italic;">Private Mail Bag,</span><br style="font-style:italic;"><span style="font-style:italic;">Kumasi,</span><br style="font-style:italic;"><span style="font-style:italic;">Ghana.</span><br>Mobile:+233-243-055-717,+233-202-<font size="1">9</font>2<font size="1">9-058</font><br><br><br>Alt. Email: elliotsmenkah@gmail.com</font></div><div><font size="1"><span class=""> </span><span class=""> </span><span class=""> </span></font><span class=""><font size="1"> elliotsmenkah@hotmail.com<br><br>webpage: http://archive.knust.edu.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754<br></font></span></div><div><span></span></div></div></body></html>