<DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>Dear all 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 am in very common scf convergence problem with nonmagnetic hematite slab. Details of inputs are given below:</FONT></FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>13 GGA, Cut-off = -9.0<SPAN style="mso-spacerun: yes"> </SPAN>R<SUB>mt</SUB>K<SUB>max</SUB> = 5.50, Global E-parameter = 0.30 </FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>E<SUB>min</SUB> = -9.0, Emax = 2.5<SPAN style="mso-spacerun: yes"> </SPAN>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, K-points = 1</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>(2 2 1) type of supercell with 15 bohr slab in the z-direction.</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>I have performed many calculations with changing mixing factor 0.40 to 0.10, 0.01; global E-parameter 0.35, 8 K-points, mixing pattern PRATT rather than BROYD, GAUSS rather than TETRA ( evel 0.002 )in case.in2 file. But any combination does not help to solve the convergence problem. What will I do now? Please suggest.</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>Structure file has been attached with this letter.</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT:
150%"><FONT face="Times New Roman" size=3>I have used wien_07.3 version.</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>Thanks in advance.</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>Regards.</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt; LINE-HEIGHT: 150%"><FONT face="Times New Roman" size=3>swati</FONT></DIV> <DIV class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="mso-spacerun: yes"></SPAN> </DIV>