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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Dear Wien2k users, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I have a small clarification to seek on inM file. I have two
inequivalent atoms with opposite spins (AFM arrangement) occupying<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Atom 1: 0.25 0.25 0.375 <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Atom 2: 0.25 0.25 0.875 <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>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>The space group is No. 129, so essentially it has total of 4 atoms. <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>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>The inM generated is shown below <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>PORT 0.50 0.35 # PORT/NEWT; tolf, Initial
Trust Radius<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>0.0 0.0 1.0 1.0 #Atom 1 Generated by
pairhess<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>0.0 0.0 1.0 1.0 #Atom 2 Generated by
pairhess<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>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>The command was <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>min -j 'runsp_lapw -I -i 500 -fc 1.0 -p -cc 0.0001 -ec 0.0001'<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>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>It worked fine and the revised atomic positions are given by <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Atom 1: 0.25 0.25 0.38225499<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Atom 2: 0.25 0.25 0.88225523 <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>The FGL’s are given by <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL001: 1.ATOM
0.000000000 0.000000000 6.534500000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL002: 2.ATOM
0.000000000 0.000000000 6.534500000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL001: 1.ATOM
0.000000000 0.000000000 2.116000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL002: 2.ATOM
0.000000000 0.000000000 2.116000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL001: 1.ATOM
0.000000000 0.000000000 0.580000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL002: 2.ATOM
0.000000000 0.000000000 0.581000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL001: 1.ATOM
0.000000000 0.000000000 0.580000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL002: 2.ATOM
0.000000000 0.000000000 0.581000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL001: 1.ATOM
0.000000000 0.000000000 -0.811000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL002: 2.ATOM
0.000000000 0.000000000 -0.810000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL001: 1.ATOM
0.000000000 0.000000000 -0.296000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>:FGL002: 2.ATOM
0.000000000 0.000000000 -0.297000000
to<o:p></o:p></span></font></p>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=3 face="Times New Roman"><span
style='font-size:12.0pt'>tal</span></font></st1:GivenName> forces<o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Now, adding the spin-orbit term in the runsp_lapw in a revised set of
calculation for getting a total energy, (lattice parameters are already
relaxed), do we need to check on the forces and relax the lattice parameters
again? <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>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Please suggest<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Suddhasattwa <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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