<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">The atomic mass is only used for calculating phonon frequencies, for which the VCA may or may not be a good approximation. If you do not calculate phonon frequencies, you can input whatever value you want. SB<DIV><BR class="khtml-block-placeholder"></DIV><DIV>PS: please, if possible, sign your posts and also add your affiliation - thanks</DIV><DIV><BR><DIV><DIV>On Oct 22, 2007, at 12:51 PM, wangjunjie1981_0 wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV> </DIV> <DIV>Dear all</DIV> <DIV> </DIV> <DIV> Recently, i generate mixing pseudopotential by virtual.x, and i intend to test it. But i do not know how to determine the mass of virtual-atom pseudopotential. </DIV> <DIV> Thank you for your advance.</DIV> <DIV> </DIV> <DIV> Best regards.</DIV> <DIV> </DIV> <DIV> </DIV><BR><BR> <HR> <TABLE width="100%%" border="0" cellspacing="0" cellpadding="0"> <TBODY><TR><TD width="50" height="50"><IMG src="http://mimg.163.com/hd/163/163footer/163footer_50.jpg" alt="LOGO" width="50" height="50"></TD><TD style="padding:5px;"><A style="font-size:12px;color:black; line-height:20px;text-decoration:none;" href="http://popme.163.com/link/003515_0929_938.html">把爱心注入牛奶，共同凝聚这份力量</A><BR><A style="font-size:12px;line-height:20px; color:black; text-decoration:none;" href="http://popme.163.com/link/003515_0929_938.html">快来参加蒙牛免费赠奶爱心行动 </A></TD></TR></TBODY></TABLE><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pw_forum mailing list</DIV><DIV style="margin-top: 0px; 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margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Why? See:</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><A href="http://www.gnu.org/philosophy/no-word-attachments.html"><FONT class="Apple-style-span" color="#0023E9" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;; color: rgb(0, 35, 233); -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; ">http://www.gnu.org/philosophy/no-word-attachments.html</SPAN></SPAN></SPAN></FONT></A></DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR class="Apple-interchange-newline"></SPAN></SPAN></SPAN> </DIV><BR></DIV></BODY></HTML>