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<p style="margin-bottom: 0in; line-height: 150%;"><span lang="en-US"><font style="font-size: 10pt;" size="2"><font color="#000000">A
difference plot can be obtained by subtracting from a total
system(e.g. an adsorbate on surface) the densities of each seperated
system (e.g., the adsorbate, clean surface), keeping atomic position
the same.This is very similar to the method of calculating an
adsorption energy </font></font></span>
</p>
<br><br><div><span class="gmail_quote">On 11/9/06, <b class="gmail_sendername">Xiangmei Duan</b> <<a href="mailto:duan@physics.usyd.edu.au">duan@physics.usyd.edu.au</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>for details see INPUT_CHDENS<br><br> !----FOR i = 1, nfile:<br> !<br> ! filepp(i) file containing the 3D charge (produced by pp.x)<br>
! (AT
LEAST filepp(1) REQUIRED)<br> ! weight(i) weight - The quantity to be plotted will be<br>
! weight(1)*rho(1)
+ weight(2)*rho(2) + weight(3)*rho(3)+...<br>
! (OPTIONAL:
default weight(1)=1.0)<br> !<br>
! BEWARE:
atomic coordinates are read from the first<br>file;<br>
! if
their number is different for different files,<br>
! the
first file must have the largest number of atoms<br>For your case, you have 3 files, with the weights 1.0 dor infterface, and<br>-1.0 for surface I and II.<br><br>Hope it helps,<br>Xiangmei<br><br>On Thu, 9 Nov 2006, Chaohao Hu wrote:
<br><br>> Dear pwscf users,<br>><br>> I have known that charge density difference (CDD) can be used to<br>> explain charge transfer and bonding characteristic in many<br>> references. But how to calculate it in pwscf code. I know
<br>> pwscf can calculate charge density (CD) directly. For the interface<br>> including surface I and II, can we solve this problem as the<br>> following way:<br>> ==================================<br>> CDD(interface) = CD(interface) - CD(surface I) - CD(surface II)
<br>> ==================================<br>> Certainly, the interface and suface I and II all maintain the same cell<br>> shape. Is it right?<br>><br>> Can someone give more details or hints on it? I would appreciate your
<br>> great help.<br>><br>> Thanks in advance.<br>><br>> Best regards,<br>> Chaohao<br>><br>> ============================================================<br>> <a href="http://Dr.Ch.H.Hu">Dr.Ch.H.Hu
</a><br>> Institute of Metal Research,Chinese Academy of Sciences--IMR<br>> Wenhua Road, 72<br>> 110016, Shenyang, Liaoning (China)<br>> Phone: +086-024-23971641<br>> Email: <a href="mailto:chhu@imr.ac.cn">
chhu@imr.ac.cn</a><br>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">
http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br><br>--<br>___________________________<br>School of Physics, A28<br>The University of sydney<br>NSW, Sydney 2006<br>Tel: 02 9036 6039<br>Fax: 02 9351 7726<br>
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http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Standing on the shoulders of Newton