<p dir="ltr">Hi Wang,<br>
You should ask that "somebody" to see what he is trying to do. These steps look unconventional, not doable to me. I doubt that he get something meaningful out of them.</p>
<p dir="ltr">Duy Le<br>
University of Central Florida<br>
</p>
<div class="gmail_quote">On Nov 3, 2016 2:21 AM, "Q.J.Wang" <<a href="mailto:wangqj1@126.com">wangqj1@126.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div><p class="MsoNormal" align="left"><span lang="EN-US" style="font-size:12pt">Dear Paolo,<u></u><u></u></span></p>

<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size:12pt">I found somebody to calculate differential
charge of materials using nscf and scf, the calculation steps are described as belowing:<u></u><u></u></span></p>

<p class="MsoNormal" align="left" style="margin:0cm 24pt 0.0001pt;line-height:12.6pt"><span lang="EN-US" style="font-size:12.0pt;color:#333333">1.<span style="font-stretch:normal;font-size:7pt;line-height:normal;font-family:'Times New Roman'">             
</span></span><span lang="EN-US" style="font-size:12pt">Doing a non-self-consistent calculation using <b>pw.x</b> (setting electron_<wbr>maxstep=0),
and obtaining the total charge data using <b>pp.x</b> (e.g. filplot='<wbr>nscf_charge.dat', plot_num=0);</span><span lang="EN-US" style="font-size:12.0pt;color:#333333"><u></u><u></u></span></p>

<p class="MsoNormal" align="left" style="margin:0cm 24pt 0.0001pt;line-height:12.6pt"><span lang="EN-US" style="font-size:12.0pt;color:#333333">2.<span style="font-stretch:normal;font-size:7pt;line-height:normal;font-family:'Times New Roman'">             
</span></span><span lang="EN-US" style="font-size:12pt">Doing another self-consistent calculation
using <b>pw.x</b>, and obtaining the total charge data using<b>pp.x</b> (e.g. filplot='scf_<wbr>charge.dat', plot_num=0);</span><span lang="EN-US" style="font-size:12.0pt;color:#333333"><u></u><u></u></span></p>

<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size:12pt">At last,
the differential charge is gotten by a post-processing utility, however, I can't perform the nscf without scf at first.<br>
<br>
<br>
</span><span lang="EN-US" style="font-size:12.0pt"><u></u><u></u></span></p>

<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size:12pt">--<u></u><u></u></span></p>

<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size:12pt">Best regards<u></u><u></u></span></p>

<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size:12pt"> <u></u><u></u></span></p>

<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size:12pt">Q.J. Wang</span></p>

<p class="MsoNormal" align="left"><u></u><u></u><span lang="EN-US" style="font-size:12pt">XiangTan</span><u></u><span lang="EN-US" style="font-size:12pt"> <u></u>University<u></u></span><u></u><span lang="EN-US" style="font-size:12pt"><u></u><u></u></span></p></div><div style="zoom:1"><div style="clear:both"></div></div></div><br><br><span title="neteasefooter"><p> </p></span><br>______________________________<wbr>_________________<br>
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