<div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>Dear Wien users,</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>I want to do volume optimization calculation of of spin-polarized hematite. But volume is not optimized even at ‘-12%’. By using optimum inputs as I used in non-magnetic hematite calculation c/a of spin-pol case is completed smoothly at ‘1.5%’ but failed in vol-opt case. Is there any problem in my inputs or way of calculation? Please suggest to rectify the calculation.</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>I have used following inputs:</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT:
150%"><FONT face="Times New Roman" size=3>Cell-parameters:</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>a = b = 5.035 ang, c = 13.72 ang</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>Space group: 167 R-3c</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>R<SUB>mt</SUB> (Fe) = 1.70, R<SUB>mt</SUB> (O) = 1.70</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>Cut-off = -9.0</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>R<SUB>mt</SUB>K<SUB>max</SUB> = 7.65, E<SUB>min</SUB> = -9.0, Emax = 2.5</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>Mixing factor =
0.40</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>G<SUB>max</SUB> =14.0, 13 GGA is chosen.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>K-points = 1400</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>I have used wien_07.3 version.</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>In addition, I have noticed strange observations that calculated binding energy is highly negative than experimental value using optimized inputs (e.g k-points, RmtKmax etc.) in some cases. Why is it so? </FONT><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>Thanks in advance.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Regards.</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>swati</FONT></div>