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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT face="Times New Roman" size=3>Dear Paolo,</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><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 size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>Thank you very much for your patient help. I still have some questions:</FONT></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 18pt; TEXT-INDENT: -18pt; mso-list: l0 level1 lfo1; tab-stops: list 18.0pt"><FONT face="Times New Roman"><SPAN lang=EN-US style="mso-fareast-font-family: 'Times New Roman'"><SPAN style="mso-list: Ignore"><FONT size=3>(1)</FONT><SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN lang=EN-US><FONT size=3>If I download the pseudopotential (PP) from the </FONT><A href="http://www.pwscf.org/"><FONT size=3>http://www.pwscf.org</FONT></A><FONT size=3>, how can I know the detail of the PP (e.g., Rcut) ? Here is a example of the PP for Ge offered at the website,</FONT></SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt" align=left><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3><PP_INFO><o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt" align=left><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3>Generated using unknown code<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt" align=left><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3>Author: X. Gonze et al<SPAN style="mso-spacerun: yes"> </SPAN>Generation date: 1990<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt" align=left><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3>Info:<SPAN style="mso-spacerun: yes"> </SPAN>Ge BHS modified for use as KB with l=2 as local part<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt" align=left><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>The Pseudo was generated with a Scalar-Relativistic Calculation<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt" align=left><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000E+00<SPAN style="mso-spacerun: yes"> </SPAN>Local Potential cutoff radius<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt" align=left><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3>nl pn<SPAN style="mso-spacerun: yes"> </SPAN>l<SPAN style="mso-spacerun: yes"> </SPAN>occ<SPAN style="mso-spacerun: yes"> </SPAN>Rcut<SPAN style="mso-spacerun: yes"> </SPAN>Rcut US<SPAN style="mso-spacerun: yes"> </SPAN>E pseu<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan; tab-stops: 45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt" align=left><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3>4S<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>2.00<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3>4P<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1.50<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000000<o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="FONT-FAMILY: 宋体; mso-bidi-font-size: 10.5pt; mso-font-kerning: 0pt; mso-bidi-font-family: 宋体"><FONT size=3>My question is how much is Rcut ? <o:p></o:p></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="mso-bidi-font-size: 10.5pt"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt 18pt; TEXT-INDENT: -18pt; mso-list: l0 level1 lfo1; tab-stops: list 18.0pt"><FONT face="Times New Roman"><SPAN lang=EN-US style="mso-bidi-font-size: 10.5pt; mso-fareast-font-family: 'Times New Roman'"><SPAN style="mso-list: Ignore"><FONT size=3>(2)</FONT><SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN lang=EN-US style="mso-bidi-font-size: 10.5pt"><FONT size=3>Take NaCl as an example, the overlap of the pseudo core is that the sum of the radius of Na and Cl is larger than the bond length between the Na and Cl. Is my comprehension of overlap right ? <SPAN style="mso-spacerun: yes"> </SPAN>I have seen that the overlap do not too much somewhere. Does this mean a bit overlap is permitted ?<SPAN style="mso-spacerun: yes"> </SPAN>Overlapping to what extent will lead to unreliable results ?<o:p></o:p></FONT></SPAN></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US style="mso-bidi-font-size: 10.5pt"><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 style="mso-bidi-font-size: 10.5pt"><FONT size=3><FONT face="Times New Roman">Regards <o:p></o:p></FONT></FONT></SPAN></P></DIV>
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<font color="black" style="font-size:14.8px">这 些 让 她 幸 福 迭 起 ( 图 )</font>
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