<div dir="ltr">Dear Wien Users:<br><br>I tired to calculate the low loss EELS of MgO, following Dr. Keast's paper (Journal of Electron Spectroscopy and Related Phenomena, 143,(2005)97) using reoutine for calculating the optical properties(Ambrosh-Draxland and Sofo, Computer Physics Communications, 175(2006)1-14). <br>
<br>First, I suppose it is a non spin-orbit coupling case, is it right? <br><br>Second, if the first is correct. <br><br>The what are the proper steps to calculate this case(after I have done the normal SCFwith a smaller K)?<br>
I think I can not just copy the detail of userguide 8.16.1 and <a href="http://4.5.5.">4.5.5.</a><br>I am confused by the information I read:<br><br>1 from the mail list:(<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007742.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007742.html</a> )<br>
<pre><i> <font size="4"> run_lapw<br></font></i><font size="4"><i> x kgen<br></i><i> edit nacl.in2 "FERMI, TETRA 101"<br></i><i> run_lapw -s lapw1 -e lcore<br></i><i> x optic<br></i><i> x joint<br></i><i> x kram</i></font></pre>
2 a different one from the mail list:(<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-April/005143.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-April/005143.html</a>)<br><br><pre><font size="4">x kgen ( for making fine k-mesh)<br>
x lapw1 -c (with this k-mesh)<br>x lapw2 -c -fermi (with change FERMI and TETRA 101,0 > 100)<br>x opticc -c<br>x joint<br>x kram.<br><br>3 from <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-October/005979.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-October/005979.html</a>:<br>
1: regualr SCF: run_lapw;<br>2. initso_lapw to run: run_lapw -so (-cc 10-5);<br>3. x kgen to increase the k number to 1300 and edit in2c to insert FERMI;<br>4. edit inop;<br>6. execute: run_lapw -so -s lapw1 -e lcore;<br>
7. x opticc ¨Cso.</font><br></pre>Could someone please help me out a startard/detailed procedure for this problem?<br><br>The last question, is the flag -so necessary in the case of MgO?<br><br><br>Thanks a lot!<br><br><br>
Dong<br><br>-- <br>Dong Su<br>Center for Functional Nanomaterials<br>Brookhaven National Laboratory<br>Building 735<br>Upton, New York 11973<br><a href="mailto:dsu@bnl.gov">dsu@bnl.gov</a><br>
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