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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Dr.Stefaan, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Coming back to the problem we discussed regarding lattice stability a
few days back, I have done a few things but am not able to proceed further. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I imagine Pu in a Zr lattice (hcp, space group 194) <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>There is only one equivalent position (0.3333333 0.666667 0.25) <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I replaced Zr atom with the Pu atom. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>My approach was the following <o:p></o:p></span></font></p>
<ol style='margin-top:0in' start=1 type=1>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>Calculate ENE
without spin orbit and with spin orbit <o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>Structure
optimization (Option 5) <o:p></o:p></span></font></li>
</ol>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>The ENE without spin orbit was -118767.962 Ry and with spin orbit was
-118769.097 Ry. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I chose Option 5 for the structure optimization and it created 16
different struct files. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Optimize.job was run and it did not give any errors. (Removed # from x
dstart only) <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>When I chose energy vs volume in plot; it gave a linear variation and
not like what is given in the UG guide for TiC. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Can you please tell me if I have done any mistake? <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>Suddhasattwa</span></font></st1:GivenName><font
size=2><span style='font-size:11.0pt'> <st1:Sn w:st="on">Ghosh</st1:Sn> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
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