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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'>In an AFM configuration, can we introduce different local magnetic
moments in x- and y-directions (z- being zero). As per, Phys. Rev. B 51, 2881–2890
(1995), the authors says, that the local magnetic moments for K2UX5 type of
compounds are U 2.32 mu_B and 2.27 mu_B which are within the error limits. For
the second U, the values of magnetic moments in x- and y- are -2.32 and +2.27
respectively. Similarly, we have two more inequivalent U atoms. There are 32
atoms per primitive cell, and 4 U inequivalent atoms. The magnetic moment disappears
because there is an AFM intrachain coupling. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Now, how can we introduce this info in Wien2k and do a spin-polarized
calculation with an –orb switch. I wish to get the enthalpy of formation by
constraining the local magnetic moments to the exp. value. <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'>Thanks <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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