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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I know this question has been discussed several times and recently by <st1:PersonName
w:st="on"><st2:title w:st="on">Prof.</st2:title> <st2:Sn w:st="on">Blaha</st2:Sn></st1:PersonName>
on force minimization; but I have a few queries on the following issue <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>It is known that mini_lapw cannot be run using spin orbit. So, does
spin orbit introduce some partial forces if we try to run a SCF with optimized
coordinates? I ask this question because of the fact that I am trying to
envisage Zirconium in a monoclinic lattice with eight inequivalent positions. It
is true that the well known results of Prof.Blaha on hcp metals did not
incorporate spin orbit for Zr (It is not required also). <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>But I did the calculation of Zr_hcp with spin orbit and the total
energy did not change much. So I thought I would use the total energy for Zr
using spin orbit coupling. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Now, when I do min_lapw, I get a set of optimized atomic positions. I
know that there is no monoclinic Zr lattice and just trying to find the lattice
stability. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Since optimization of lattice parameters is more intensive, I try to do
a min_lapw and get a set of optimized atomic positions. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>So, I use the optimized atomic positions and USE spin orbit coupling
and run a SCF and get the total energy. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Can in this way, we get the lattice stability of Zr in monoclinic lattice?
<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Any Suggestions on this would be of great help. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Thank you <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Suddhasattwa <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><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=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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