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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><FONT size=3><FONT color=#000000><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p>dear all</o:p></FONT></FONT></SPAN></P>
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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT size=3><FONT color=#000000>I have a big problem in my calculations, I want to calculate the optical properties of my chalcopyrite compound, therefore I tested firstly with a compound of zinc blend type and that walks, but with mine which is tetragonal and of symmetry #122 no that not walk, here are the step of my calculation (I tested that of the UG is it also does not walk) :<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>initso_lapw<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>run_lapw <SPAN style="mso-spacerun: yes"> </SPAN>- so<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>genegate a fine k- mesh (x kgen)<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>x lapw1c - so<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>x lapwso - c<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>x lapw2c - fermi - so<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>edit case.inop<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>x opticc - so<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>edit case.injoit<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>x joint - so<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>edit case.inkram<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><FONT size=3>x kram - so<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US"><o:p><FONT size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><SPAN lang=EN-GB style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB">The error comes after the command <SPAN style="mso-spacerun: yes"> </SPAN>“</SPAN><SPAN lang=EN-US style="COLOR: #444444; FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-US">x opticc - so” :<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><o:p><FONT color=#000000 size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT size=3><FONT color=#000000>x opticc -so<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><o:p><FONT color=#000000 size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><o:p><FONT color=#000000 size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT size=3><FONT color=#000000>Deallocate error 493: Array was not created by ALLOCATE<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><o:p><FONT color=#000000 size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT size=3><FONT color=#000000>End of diagnostics<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><o:p><FONT color=#000000 size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT size=3><FONT color=#000000>442.479u 1.344s 7:24.81 99.7%<SPAN style="mso-spacerun: yes"> </SPAN>0+0k 0+0io 0pf+0w<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-layout-grid-align: none"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'; mso-ansi-language: EN-GB"><FONT size=3><FONT color=#000000>error: command<SPAN style="mso-spacerun: yes"> </SPAN>/root/Wien2K/opticc optic.def<SPAN style="mso-spacerun: yes"> </SPAN>failed<o:p></o:p></FONT></FONT></SPAN></P><PRE><SPAN lang=EN-GB style="FONT-SIZE: 12pt; mso-ansi-language: EN-GB"><o:p><FONT color=#000000> </FONT></o:p></SPAN></PRE><PRE><SPAN lang=EN-GB style="FONT-SIZE: 12pt; mso-ansi-language: EN-GB"><o:p><FONT color=#000000> </FONT></o:p></SPAN></PRE><PRE><SPAN lang=EN-GB style="FONT-SIZE: 12pt; mso-ansi-language: EN-GB"><FONT color=#000000>Thanks for suggestions.<o:p></o:p></FONT></SPAN></PRE><PRE><SPAN lang=EN-GB style="FONT-SIZE: 12pt; mso-ansi-language: EN-GB"><FONT color=#000000>Best regards,<o:p></o:p></FONT></SPAN></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="COLOR: #444444; mso-ansi-language: EN-GB"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></SPAN></P>
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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><o:p><FONT face="Times New Roman" color=#000000 size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000> <o:p></o:p></FONT></SPAN></FONT></FONT></P>
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