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Dear Professor Yates,<BR>
<BR>
I am really thankful for your help. kmesh is very cool to use. I tried correcting the number of digits in the win file but it did not solve my erro.. actually in my scf, I do not define lattice vectors. Only atom positions are involved (because ibrav=4.0) and the output scf and .nscf files give the lattice vectors which i have used in my WIN calculation? <BR>
<BR>
FROM SCF/NSCF<BR>
<BR>
Input<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_POSITIONS angstrom<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000 0.000000 1 1 1 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C 1.230000<SPAN style="mso-spacerun: yes"> </SPAN>0.710141 0.000000 1 1 1 <o:p></o:p></FONT></SPAN></P>
<BR>
<BR>
and from output I get<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>crystal axes: (cart. coord. in units of a_0)<BR><SPAN style="mso-spacerun: yes"> </SPAN>a(1) = (<SPAN style="mso-spacerun: yes"> </SPAN>1.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000 )<SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>a(2) = ( -0.500000<SPAN style="mso-spacerun: yes"> </SPAN>0.866025<SPAN style="mso-spacerun: yes"> </SPAN>0.000000 )<SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>a(3) = (<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>4.536660 )<SPAN style="mso-spacerun: yes"> </SPAN></FONT><BR></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">(a0=4.6087 a.u)</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">In my WIN file I used the a(1) a(2) and a(3) but multiplied by a0 to get</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">WIN</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">Input</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>Begin Unit_Cell_cart<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>bohr<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>4.608700<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>-2.304350<SPAN style="mso-spacerun: yes"> </SPAN>3.991250<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>20.908100<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>End Unit_Cell_cart<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>begin atoms_cart<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>1 1 1<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>C 1.230000<SPAN style="mso-spacerun: yes"> </SPAN>0.710141 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>1 1 1<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>end atoms_cart<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">Regards</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">Elie Moujaes</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">University of Nottingham</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">NG7 2RD</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">UK</SPAN></P>
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<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P>
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