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Dear Junjie,<div><br class="webkit-block-placeholder"></div><div>I am not sure I really get your point. </div><div>I understand you would like to add virtual-crystal capabilities to PWscf itself?</div><div>If I remember correctly, it was a deliberate choice to leave PC capabilities out of PWscf itself, and to delegate them to the prior generation of an appropriate pseudopotential, which may require some interpolation or other numerical tweaking. There is nothing magic about it. If the code complains, it is only that the data you have generated are different from what the code expects. By "different" I do not mean "wrong", I mean "in the wrong format", "wrong in number", or the like ... </div><div><br class="webkit-block-placeholder"></div><div>SB</div><div><br><div><div>On Sep 26, 2007, at 5:07 AM, wangjunjie1981_0 wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear all</div> <div> </div> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><pre>Thank you very much for your help, i basically understand your ideas, but i look the interpolate sentences in the source file virtual.f90. I want to know whether the interpolate can be implemented in PWSCF-self. If the interpolate is operated by hand, the error is easily happen. I can not certain the results is correct or not.</pre><pre> Best regards
Junjie Wang</pre></blockquote><br><!-- footer --><br> <hr> <font style="font-size:12px;line-height:15px;">杀70万种木马病毒，</font><a style="font-size:12px;line-height:15px; color:blue; text-decoration:underline;" href="http://pro.163.com/event.ng/Type=click&FlightID=96648&AdID=98138&TargetID=635&Values=31,43,51,60,72,82,91,100,110,312,330,332,499,587,702,733,734&Redirect=http://ad.cn.doubleclick.net/clk;134682177;20226578;k%3Fhttp://www.rising.com.cn/2008/trial/index.htm">瑞星2008版免费</a><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; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></div> </blockquote></div><br><div> <span class="Apple-style-span" style="border-collapse: separate; 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See:</span></span></span></span></span></span></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 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 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></span></span></span></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; "><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; "><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; "><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></span></span></span></span></span></span></font></a></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></span></span></span></span></span></span></span></span></span> </div><br></div></body></html>