<FONT color=#003399><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>Dear WIEN2k user,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></PRE><PRE style="TEXT-INDENT: 10.5pt; mso-char-indent-count: 1.0; mso-char-indent-size: 10.5pt; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 412.2pt 414.0pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>I am confused in calculating the magneto-optical properties of BCC Fe with (001 ) magnetization direction. <o:p></o:p></FONT></SPAN></PRE><PRE style="TEXT-INDENT: 10.5pt; mso-char-indent-count: 1.0; mso-char-indent-size: 10.5pt"><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>In our
calculation the spectra of refraction coefficient qualitatively agree with the experimental data, and the spectra of imaginary part of the conductivity xy component is also qualitatively agree with the other author¡¯s results. But the spectra of real part of the xy component is not matches with published results. The followings are our input files: case.in1, case.inso and case.in2. <o:p></o:p></FONT></SPAN></PRE><PRE style="TEXT-INDENT: 10.5pt; mso-char-indent-count: 1.0; mso-char-indent-size: 10.5pt"><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>Please tell me how to correct our results.<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT
color=#000000>Fe.in1<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>======================================================<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>FFIL<SPAN style="mso-spacerun: yes"> </SPAN>(WFPRI, SUPWF)<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>7.00<SPAN style="mso-spacerun: yes"> </SPAN>10<SPAN style="mso-spacerun: yes"> </SPAN>4 (R-MT*K-MAX; MAX L IN WF, V-NMT<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman';
mso-bidi-font-size: 10.0pt"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>5<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> 0<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.000 CONT 1<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> 0<SPAN style="mso-spacerun: yes"> </SPAN>-6.50<SPAN style="mso-spacerun: yes"> </SPAN>0.005 STOP 1<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN
lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> 1<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.000 CONT 1<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> 1<SPAN style="mso-spacerun: yes"> </SPAN>-3.97<SPAN style="mso-spacerun: yes"> </SPAN>0.005 STOP 1<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> 2<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.010 CONT 1<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman';
mso-bidi-font-size: 10.0pt"><FONT color=#000000>K-VECTORS FROM UNIT:4<SPAN style="mso-spacerun: yes"> </SPAN>-8.0<SPAN style="mso-spacerun: yes"> </SPAN>1.5<SPAN style="mso-spacerun: yes"> </SPAN>emin/emax window<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>Fe.in2<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>======================================================<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT
color=#000000>TOT<SPAN style="mso-spacerun: yes"> </SPAN>(TOT,FOR,QTL,EFG,FERMI)<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>-9.0<SPAN style="mso-spacerun: yes"> </SPAN>16.0 0.50 0.05<SPAN style="mso-spacerun: yes"> </SPAN>EMIN, NE, ESEPERMIN, ESEPER0<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>TETRA<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>(GAUSS,ROOT,TEMP,TETRA,ALL<SPAN
style="mso-spacerun: yes"> </SPAN>eval)<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>0 0<SPAN style="mso-spacerun: yes"> </SPAN>4 0<SPAN style="mso-spacerun: yes"> </SPAN>4 4<SPAN style="mso-spacerun: yes"> </SPAN>6 0<SPAN style="mso-spacerun: yes"> </SPAN>6 4<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> 14.<SPAN style="mso-spacerun: yes"> </SPAN>GMAX<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>NOFILE<SPAN style="mso-spacerun: yes"> </SPAN><SPAN
style="mso-spacerun: yes"> </SPAN>FILE/NOFILE<SPAN style="mso-spacerun: yes"> </SPAN>write recprlist<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>Fe.inso<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>======================================================<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>WFFIL<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>
6<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>llmax,ipr,kpot <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>-10.0000<SPAN style="mso-spacerun: yes"> </SPAN>1.50000<SPAN style="mso-spacerun: yes"> </SPAN>emin,emax (output energy window)<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000><SPAN style="mso-spacerun: yes"> </SPAN>0.<SPAN style="mso-spacerun: yes"> </SPAN>0.<SPAN style="mso-spacerun: yes">
</SPAN>1.<SPAN style="mso-spacerun: yes"> </SPAN>direction of magnetization (lattice vectors)<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> 0<SPAN style="mso-spacerun: yes"> </SPAN>number of atoms for which RLO is added<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> 0<SPAN style="mso-spacerun: yes"> </SPAN>-4.97<SPAN style="mso-spacerun: yes"> </SPAN>0.005<SPAN style="mso-spacerun: yes"> </SPAN>atom number,e-lo,de (case.in1),
repeat NX times<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> 0 0 0 0 0<SPAN style="mso-spacerun: yes"> </SPAN>number of atoms for which SO is switch off; atoms<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New
Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>With warm regards,<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000> <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>Haiquan Hu<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>School of Physics Science & Information Engineering <o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><FONT color=#000000>Liaocheng University, Shandong Province,China<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><A href="mailto:huhq@lcu.edu.cn"><FONT face=ºÚÌå></FONT></A></SPAN><SPAN lang=EN-US style="FONT-SIZE:
10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"><o:p></o:p></SPAN> </PRE></FONT><p> 
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