<DIV><PRE style="LINE-HEIGHT: 130%"><FONT face=宋体><SPAN lang=EN-US><FONT size=3>Dear </FONT></SPAN><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%">Stefaan<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></TT></FONT></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>Thank you for your patient explanation. I have modified the supercell-file based on your sdvice.</FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Everything is ok. But there are something wrong with the init_lapw.</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></SPAN></P><PRE style="LINE-HEIGHT: 130%"><FONT face=宋体><SPAN lang=EN-US><FONT size=3>> </FONT></SPAN><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%">1) increase the number of positions by 1<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></TT></FONT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>> P<SPAN style="mso-spacerun: yes"> </SPAN>LATTICE,NONEQUIV. ATOMS 25 36_P<o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>>2) Take any of the Ti-positions (MULT=n), and make one inequivalent <o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT
face=宋体>>position with MULT=n-1 and one with MULT=1 out of it. Change the atome <o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>>of the one with MULT=1 from Ti to Cd. <o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>>(mind the "ATOM=<SPAN style="mso-spacerun: yes"> </SPAN>x"-label, which should be a new, not yet present <o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>>number)<o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>>3) Choose a suitable Rmt and R0for your impurity.<o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FON!
T-SIZE:
9pt; LINE-HEIGHT: 130%"><FONT face=宋体><SPAN style="mso-spacerun: yes"> </SPAN>The Rmt and R0 were set to 2.1 and 0.00010000.<o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>>4) Go through init_lapw, and accept all changes that nn and sgroup <o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>propose.<o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><o:p><FONT face=宋体> </FONT></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>I init the supercell-system in Origin_SGI_3000. The command and the index as followed:<o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=E!
N-US
style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><o:p><FONT face=宋体> </FONT></o:p></SPAN></TT></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">init<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">next is nn<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">><SPAN style="mso-spacerun: yes"> </SPAN>nn<SPAN style="mso-spacerun: yes"> </SPAN>(</SPAN><?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:time Hour="13" Minute="41"><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">13:41:04</SPAN></st1:time><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">)<SPAN style="mso-spacerun: yes"> </SPAN>please specify nn-bondlength factor: (usually=2)<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">2<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">File TiO2.outputnn not changed so no update needed.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">-----> DO YOU WANT TO USE THE NEW TiO2.struct_nn file (y/n)<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">y<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">riginal struct file saved to TiO2.struct_init<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>CREATE A NEW TiO2.inst FILE with PROPER ATOMS<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-ansi-language: ZH-CN">20 Atoms found: Ti Cd Ti Ti Ti Ti Ti Ti O O O O O O O O O O O O<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>An old TiO2.inst file has been found. Do you want to overwrite (y/n)<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">y<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">warning: !!! Number of inequivalent atoms has changed.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>!!! Old value= 20<SPAN style="mso-spacerun: yes"> </SPAN>New value= 22<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">warning: !!! Bravais lattice has changed.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">umber and name of space group: 65 (C m m m)<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">warning: !!! Number of inequivalent atoms has changed.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>!!! Old value= 20<SPAN style="mso-spacerun: yes"> </SPAN>New value= 22<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">warning: !!! Bravais lattice has changed.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">Processing '/etc/joe/joerc'...done<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">Processing '/etc/joe/joerc'...done<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">File TiO2.outputsgroup not changed so no update needed.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>sgroup has also produced a new struct file based on your old one.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>If you see warnings above, consider to use the newly generated<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>struct file, which you can view (edit) now.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">-----> continue with symmetry or edit TiO2.struct_sgroup ? (c/e)<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">e<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">Processing '/etc/joe/joerc'...done<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">Processing '/etc/joe/joerc'...done<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">File TiO2.struct_sgroup not changed so no update needed.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">-----> Do you want to use the new struct file (and generate new TiO2.inst) ?<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">(y/n)<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">y<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>14: GGA (Perdew-Wang 91)<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">13<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>SELECT ENERGY to separate core and valence states:<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">-6<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>STOP LSTART ENDS<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN>STOP<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">15.2u 0.0s 0:27 55% 0+0k 0+1io 0pf+0w<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align=left><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体; mso-hansi-font-family: 'Times New Roman'">Word too long<o:p></o:p></SPAN></P><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><o:p><FONT face=宋体> </FONT></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><o:p><FONT face=宋体> </FONT></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><FONT face=宋体>The programme stop here. I did not find the output-file of TiCdO2.in2_st, which is necessary for dstart.<o:p></o:p></FONT></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 130%"><TT><SPAN lang=EN-US style="FONT-SIZE: 9pt; LINE-HEIGHT: 130%"><o:p><FONT
face=宋体> </FONT></o:p></SPAN></TT></PRE>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Thank you in advance!</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Cai</FONT></SPAN></P></DIV><p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam? Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com