<div><FONT face=arial>Dear users,</FONT></div> <div><BR><FONT face=arial>As far as known, we can analyze partial densities of states using WIEN2K. </FONT></div> <div><FONT face=arial>Can we integrate these partial densities of states to obtain partial atomic </FONT></div> <div><FONT face=arial>charges? If we can, are results dependent on <SPAN lang=EN-US style="FONT-SIZE: 12pt; COLOR: red; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><FONT color=#000000>the choice of <SPAN style="mso-bidi-font-style: italic">muffin-tin </SPAN></FONT></SPAN></SPAN></FONT></div> <div><FONT face=arial><SPAN lang=EN-US style="FONT-SIZE: 12pt;
COLOR: red; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><FONT color=#000000><SPAN style="mso-bidi-font-style: italic">spherical </SPAN>radius, and how to appropriately take <SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-style: italic">the overlapping charge </SPAN></FONT></SPAN></SPAN></FONT></div> <div><FONT face=arial><SPAN lang=EN-US style="FONT-SIZE: 12pt; COLOR: red; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt;
mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><FONT color=#000000><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-style: italic">between atoms into account</SPAN>?</FONT></SPAN></SPAN></FONT></div> <div><FONT face=arial><SPAN lang=EN-US style="FONT-SIZE: 12pt; COLOR: red; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体;
mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"></SPAN></SPAN></FONT><FONT face=arial>It is known that these calculations can be well performed with <SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Mulliken-</SPAN></FONT></div> <div><FONT face=arial><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">population analysis in CASTEP code.</SPAN></FONT></div> <div><FONT face=arial><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Any reply will be appreciated.</SPAN></FONT></div> <div><FONT face=arial><SPAN lang=EN-US
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"></SPAN></FONT> </div> <div><FONT face=arial><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Best regards</SPAN></FONT></div> <div><FONT face=arial><SPAN lang=EN-US style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"></SPAN></FONT> </div> <div> </div><BR><BR>Lijun Zhang <br>National Lab of Superhard Materials<br>Jilin University<br>Changchun,130012<br>P.R.China<br>Email: lijun_physics@yahoo.com.cn<p> 
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