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<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>Dear
Prof Blaha and Wien users<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>Happy
New Year!<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>I am
trying to simulate S K-edge NEXAFS spectra on pentlandite (Fe,Ni)<sub>9</sub>S<sub>8</sub>.
I am having major problem with simulating this structure because of the partial
occupancy of its Ni and Fe atoms! I have been searching for possible
guide in how to deal with partial occupancy in WIEN2k from the User Forum.
There had been a few entries on Partial Occupancy and I followed the link
through, but still found no solution to my problem. In the forum, it says
to “try combination of sites”! In my attempted to do this, I
could not get WIEN to run my modified structures. I will describe below
what I had attempted.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>I
thought to simplify the calculation by attempting to calculate for Fe<sub>5</sub>Ni<sub>4</sub>S<sub>8</sub>.
First I generated the pentlandite structure by using only Fe atoms on
both the metal sites, octahedral and tetrahedral sites (see attached structure
file, “Pn_Fe.struct”). This gives 48 symmetry.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>Next
I took out 4 of the 8 atoms from the Fe tetrahedral sites <st2:citation w:st="on">{ATOM
-2}</st2:citation> and put Ni atoms into those coordinate. I then change
the ATOMS number accordingly (see attached “Pn_FeNi edited.struct”.
When attempting to run WIEN on this modified structure without running pass
StructGen session, it tells me that I’ve got the wrong inequivalent atoms
and asked me to select the suggested space group – this would change the
cubic structure (space group 225) into tetragonal (space group 216)! See
attached “Pn1.struct”. I do not think simulations obtained
from this alternative suggested space group is appropriate to describe pentlandite!
It would have altered the positions or the atoms itself and so the absorption
spectra would also be affected! Am I right?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>If I
forced WIEN to continue without changing the space group, it soon ran into
SYMMETRY problem during initialization stage! <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>I’d
also tried running the modified structure pass StrucGen first. However,
this doesn’t help because it simply generate identical multiplicity metal
coordinates for both the Fe and Ni atoms! And… WIEN ran into error!<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>Obviously
I had been going about the wrong way in getting WIEN to work on this structure.
Please advice what can I do to get WIEN to run the structure with the correct
space group. Many thanks in advance. Once again, Happy New Year!<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>Fm3m
225<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>a =
10.03 Angstrom<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>alpha
= 90 deg<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><b><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy;
font-weight:bold'>atom x y z occupancy<o:p></o:p></span></font></b></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>Fe
(Oct) 0.5 0.5 0.5 1.0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>Fe (Tet) 0.125 0.125 0.125 0.5<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>Ni
(Tet) 0.125 0.125 0.125 0.5<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>S 1 0.25 0.25 0.25 1.0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'>S2 0.25 0 0 1.0<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face="Optima LT Std"><span
lang=EN-AU style='font-size:10.0pt;font-family:"Optima LT Std";color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Tahoma><span lang=EN-AU
style='font-size:10.0pt;font-family:Tahoma;color:navy'>Regards,</span></font><font
color=navy><span lang=EN-AU style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 color=navy face="Times New Roman"><span
lang=EN-AU style='font-size:12.0pt;color:navy'> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Tahoma><span lang=EN-AU
style='font-size:10.0pt;font-family:Tahoma;color:navy'>Siew Wei Goh</span></font><font
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<p class=MsoNormal><font size=2 color=navy face=Tahoma><span lang=EN-AU
style='font-size:10.0pt;font-family:Tahoma;color:navy'>Tel: +61 (2) 9385 5519</span></font><font
color=navy><span lang=EN-AU style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 color=navy face="Times New Roman"><span
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