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<DIV><FONT face=Arial size=2>Hello,</FONT></DIV>
<DIV><FONT face=Arial size=2>I have have recently started using Wien2k 05 and
tried out the example for TiC. In w2web after putting the the inputs as
mentioned in the user guide book the result for outputnn does not match. Other
results also do not match. The first few lines of our outputnn is :</FONT></DIV>
<DIV><PRE><FONT size=2><FONT face="Arial Unicode MS">(OUR)TiC</FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS">F<SPAN style="mso-spacerun: yes"> </SPAN>2<o:p></o:p></FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS"><SPAN style="mso-spacerun: yes"> </SPAN>RELA<o:p></o:p></FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS"><SPAN style="mso-spacerun: yes"> <FONT color=#ff0000> </FONT></SPAN><FONT color=#ff0000>8.442749<SPAN style="mso-spacerun: yes"> </SPAN>8.442749<SPAN style="mso-spacerun: yes"> </SPAN>8.442749</FONT> 90.000000 90.000000 90.000000<o:p></o:p></FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS"><SPAN style="mso-spacerun: yes"> <FONT color=#ff0000> </FONT></SPAN><FONT color=#ff0000>1</FONT><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<o:p></o:p></FONT></FONT></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB> <FONT
face=Arial><FONT size=2>The same file from the example for TiC
gives</FONT></FONT></SPAN></P><SPAN lang=EN-GB><PRE><FONT size=2><FONT face="Arial Unicode MS">(WIEN)TiC<o:p></o:p></FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS">F<SPAN style="mso-spacerun: yes"> </SPAN>2<o:p></o:p></FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS"><SPAN style="mso-spacerun: yes"> </SPAN>RELA<o:p></o:p></FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS"><SPAN style="mso-spacerun: yes"> <FONT color=#ff0000> </FONT></SPAN><FONT color=#ff0000>8.178738<SPAN style="mso-spacerun: yes"> </SPAN>8.178738<SPAN style="mso-spacerun: yes"> </SPAN>8.178738</FONT> 90.000000 90.000000 90.000000<o:p></o:p></FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS"><SPAN style="mso-spacerun: yes"> </SPAN><FONT color=#ff0000>-1</FONT><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000</FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS">There is a change in the a, b, c values. If one calculates abc values </FONT></FONT></PRE><PRE><FONT size=2><FONT face="Arial Unicode MS">from the Angstrom units used as input our values appear to be correct.</FONT></FONT></PRE><PRE><FONT face="Arial Unicode MS" size=2>Also for a cubic cell -1 (as given in Wien results) does'nt seem right.</FONT></PRE><PRE><FONT face="Arial Unicode MS" size=2>I get the same results in shell.</FONT></PRE><PRE><FONT face="Arial Unicode MS" size=2>Could you suggest why this is so?</FONT></PRE><PRE><FONT face="Arial Unicode MS" size=2>Thanks</FONT></PRE><PRE><FONT face="Arial Unicode MS" size=2>Chandrika</FONT></PRE></SPAN></DIV></BODY></HTML>