<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 style="mso-spacerun: yes"> </SPAN>I am trying to do afm calculation of Fe<SUB>2</SUB>O<SUB>3</SUB> (167 R-3c). But I have got a message equivalent position not found 0.14807920<SPAN style="mso-spacerun: yes"> </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"> <?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Fe1: 0.14807920<SPAN style="mso-spacerun: yes"> </SPAN>0.14807920<SPAN style="mso-spacerun: yes"> </SPAN>0.14807920</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.85192080<SPAN style="mso-spacerun: yes"> </SPAN>0.85192080<SPAN style="mso-spacerun: yes"> </SPAN>0.85192080</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.64807920<SPAN style="mso-spacerun: yes"> </SPAN>0.64807920<SPAN style="mso-spacerun:
yes"> </SPAN>0.64807920</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.35192080<SPAN style="mso-spacerun: yes"> </SPAN>0.35192080<SPAN style="mso-spacerun: yes"> </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 style="mso-spacerun: yes"> </SPAN>0.55624800<SPAN style="mso-spacerun: yes"> </SPAN>0.25000000</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.55624800<SPAN style="mso-spacerun: yes"> </SPAN>0.25000000<SPAN style="mso-spacerun: yes"> </SPAN>0.94375200</FONT></FONT></div> <div
class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.25000000<SPAN style="mso-spacerun: yes"> </SPAN>0.94375200<SPAN style="mso-spacerun: yes"> </SPAN>0.55624800</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.05624800<SPAN style="mso-spacerun: yes"> </SPAN>0.44375200<SPAN style="mso-spacerun: yes"> </SPAN>0.75000000</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.44375200<SPAN style="mso-spacerun: yes"> </SPAN>0.75000000<SPAN style="mso-spacerun: yes">
</SPAN>0.05624800</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.75000000<SPAN style="mso-spacerun: yes"> </SPAN>0.05624800<SPAN style="mso-spacerun: yes"> </SPAN>0.44375200 </FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"> <o:p></o:p></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </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"> <o:p></o:p></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman" size=3>Fe1: 0.14807920<SPAN style="mso-spacerun: yes"> </SPAN>0.14807920<SPAN style="mso-spacerun: yes"> </SPAN>0.14807920</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.85192080<SPAN style="mso-spacerun: yes"> </SPAN>0.85192080<SPAN style="mso-spacerun: yes"> </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 style="mso-spacerun: yes"> </SPAN>0.64807920<SPAN style="mso-spacerun: yes"> </SPAN>0.64807920</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.35192080<SPAN style="mso-spacerun:
yes"> </SPAN>0.35192080<SPAN style="mso-spacerun: yes"> </SPAN>0.35192080</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>O:<SPAN style="mso-spacerun: yes"> </SPAN>0.94375200<SPAN style="mso-spacerun: yes"> </SPAN>0.55624800<SPAN style="mso-spacerun: yes"> </SPAN>0.25000000</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.55624800<SPAN style="mso-spacerun: yes"> </SPAN>0.25000000<SPAN style="mso-spacerun: yes"> </SPAN>0.94375200</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.25000000<SPAN style="mso-spacerun:
yes"> </SPAN>0.94375200<SPAN style="mso-spacerun: yes"> </SPAN>0.55624800</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.05624800<SPAN style="mso-spacerun: yes"> </SPAN>0.44375200<SPAN style="mso-spacerun: yes"> </SPAN>0.75000000</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.44375200<SPAN style="mso-spacerun: yes"> </SPAN>0.75000000<SPAN style="mso-spacerun: yes"> </SPAN>0.05624800</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.75000000<SPAN
style="mso-spacerun: yes"> </SPAN>0.05624800<SPAN style="mso-spacerun: yes"> </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-3m.</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 style="mso-spacerun: yes"> </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 style="mso-spacerun: yes"> </SPAN>2,2.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3,<SPAN style="mso-spacerun: yes"> </SPAN>2,2.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3, -3,2.5<SPAN style="mso-spacerun: yes"> </SPAN>N </FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3, -3,0.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>4, -1,1.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>4, -1,0.5<SPAN style="mso-spacerun: yes"> </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 style="mso-spacerun: yes"> </SPAN>2,2.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3,<SPAN style="mso-spacerun: yes"> </SPAN>2,2.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3, -3,0.0<SPAN style="mso-spacerun: yes"> </SPAN>N </FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>3, -3,2.5<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New
Roman" size=3>4, -1,0.5<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>4, -1,1.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>O<SPAN style="mso-spacerun: yes"> </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 style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2, -1,1.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2,<SPAN style="mso-spacerun: yes"> </SPAN>1,1.0<SPAN style="mso-spacerun: yes">
</SPAN>N </FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2,<SPAN style="mso-spacerun: yes"> </SPAN>1,1.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2, -2,1.0<SPAN style="mso-spacerun: yes"> </SPAN>N</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>2, -2,1.0<SPAN style="mso-spacerun: yes"> </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>Thanks in advance.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Swati.</FONT></div>