<HTML><body><P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Dear WIEN users,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>I have some questions about AFM calculations of TM doped ZnS. <o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>I first construct a struct file like this:<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Space group: <SPAN style="mso-spacerun: yes"> </SPAN>F<?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:chmetcnv w:st="on" TCSC="0" NumberType="1" Negative="False" HasSpace="False" SourceValue="43" UnitName="m">43m</st1:chmetcnv><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Coordinate: <SPAN style="mso-spacerun: yes"> </SPAN>Zn(0, 0, 0)<SPAN style="mso-spacerun: yes"> </SPAN>S(0.25, 0.25, 0.25)<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Then I construct a 2*2*2 supercell based on the origin struct file, and replace one Zn by V.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Then I see 16 atoms, 1 V 7 Zn and 8 S in the supercell.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>I want to apply AFM calculations, so I construct a 4*2*2 supercell. Then I see 128 atoms,<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>8 V 56 Zn and 64 S. That is too large to perform calculations.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>So I want to ask what is the problem above. If I apply AFM calculations on V doped ZnS,<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>what should I do?<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>Another question is that the optimization of V doped ZnS. In the cell, a=b=c, metal atom stay <o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>On (0, 0, 0) , S stay on (0.25, 0.25, 0.25), how can I apply optimization on it?<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>Thank you very much.<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>Haiming Li<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN><st1:chsdate w:st="on" IsROCDate="False" IsLunarDate="False" Day="12" Month="10" Year="2006">2006-10-12</st1:chsdate></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><st1:chsdate w:st="on" IsROCDate="False" IsLunarDate="False" Day="12" Month="10" Year="2006"></st1:chsdate></SPAN> </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><st1:chsdate w:st="on" IsROCDate="False" IsLunarDate="False" Day="12" Month="10" Year="2006">--------------------<BR>Haiming Li<BR>Beijing Synchrotron Radiation Facility<BR>Institute of High Energy Physics<BR>Chinese Academy of Sciences<BR>19 Yu Quan Lu, 100039 Beijing, P.R. China<BR>Tel: +86 10 8823 3052 £» +86 135 8190 2824 <BR>E-mail:lihm@ihep.ac.cn</st1:chsdate><o:p></o:p></SPAN></P></body></HTML><br>
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