<DIV id=yiv1236913355> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Dear all Wien users,</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> Please help me.How can I proceed afm calculation of Fe2O3? scf does not run with runafm.</SPAN> I have got a message equivalent position not found 0.14807920<SPAN> </SPAN>0.14807920 0.14807920 in case.outputafminput file and case.inclmcopy file is also blank. What is the wrong with the calculation? Is the structure file not correct or anything else? </FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman">At first step I have taken the following structure file: </FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New
Roman"></FONT></FONT> </DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Fe1: 0.14807920<SPAN> </SPAN>0.14807920<SPAN> </SPAN>0.14807920</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.85192080<SPAN> </SPAN>0.85192080<SPAN> </SPAN>0.85192080</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.64807920<SPAN> </SPAN>0.64807920<SPAN> </SPAN>0.64807920</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.35192080<SPAN> </SPAN>0.35192080<SPAN>
</SPAN>0.35192080</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>O 2: 0.94375200<SPAN> </SPAN>0.55624800<SPAN> </SPAN>0.25000000</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.55624800<SPAN> </SPAN>0.25000000<SPAN> </SPAN>0.94375200</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.25000000<SPAN> </SPAN>0.94375200<SPAN> </SPAN>0.55624800</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.05624800<SPAN> </SPAN>0.44375200<SPAN>
</SPAN>0.75000000</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.44375200<SPAN> </SPAN>0.75000000<SPAN> </SPAN>0.05624800</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.75000000<SPAN> </SPAN>0.05624800<SPAN> </SPAN>0.44375200 </FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman">Space group 167 R-3c</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>After lstart this structure is changed to case.structure_supergroup. Then I have adopted a new structure file, which is given below:</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN:
0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"></FONT></FONT> </DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Fe1: 0.14807920<SPAN> </SPAN>0.14807920<SPAN> </SPAN>0.14807920</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.85192080<SPAN> </SPAN>0.85192080<SPAN> </SPAN>0.85192080</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Fe2: 0.64807920<SPAN> </SPAN>0.64807920<SPAN> </SPAN>0.64807920</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.35192080<SPAN> </SPAN>0.35192080<SPAN> </SPAN>0.35192080</FONT></FONT></DIV> <DIV
class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>O:<SPAN> </SPAN>0.94375200<SPAN> </SPAN>0.55624800<SPAN> </SPAN>0.25000000</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.55624800<SPAN> </SPAN>0.25000000<SPAN> </SPAN>0.94375200</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.25000000<SPAN> </SPAN>0.94375200<SPAN> </SPAN>0.55624800</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.05624800<SPAN> </SPAN>0.44375200<SPAN> </SPAN>0.75000000</FONT></FONT></DIV>
<DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.44375200<SPAN> </SPAN>0.75000000<SPAN> </SPAN>0.05624800</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>0.75000000<SPAN> </SPAN>0.05624800<SPAN> </SPAN>0.44375200 </FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>space groyup of the system 148 R-3</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Number of symmetry is 6, whereas in case.struct_supergroup it is 12. </FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN> </SPAN>case.inst file is also modified with flipping.
case.inst file is given below (after flipping)</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Fe 1</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Ar 3</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3,<SPAN> </SPAN>2,2.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3,<SPAN> </SPAN>2,2.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3, -3,2.5<SPAN> </SPAN>N </FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3, -3,0.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>4, -1,1.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal
style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>4, -1,0.5<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Fe 2</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Ar 3</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3,<SPAN> </SPAN>2,2.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3,<SPAN> </SPAN>2,2.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3, -3,0.0<SPAN> </SPAN>N </FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3, -3,2.5<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>4,
-1,0.5<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>4, -1,1.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>O<SPAN> </SPAN>3</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>He 3</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2, -1,1.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2, -1,1.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2,<SPAN> </SPAN>1,1.0<SPAN> </SPAN>N </FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2,<SPAN> </SPAN>1,1.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal
style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2, -2,1.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2, -2,1.0<SPAN> </SPAN>N</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Please suggest.</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Swati.</FONT></DIV></DIV><!-- type = text -->