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<div class="moz-cite-prefix">the density has the dimensions of a
density, both is real and reciprocal space.<br>
<br>
rho(G) = 1/\Omega \int rho(r) exp(-iGr) d3r<br>
<br>
rho(r) = sum_G rho(G) exp(+iGr)<br>
<br>
\Omega being the unit cell volume.<br>
<br>
stefano<br>
<br>
On 26/07/2016 18:54, Yu,Yue wrote:<br>
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<p class="MsoNormal">Dear all,<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">I
encountered a problem when trying add a extra term
rho_extra(G) into hartree energy calculation (which is done
by subroutine v_h in PW/src/v_of_rho.f90). Here rho(G) means
density of charge in G space, which is generated from rho(r)
by doing FFT.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Thus,
I need to transfer my known rho_extra(r) (extra charge
distribution needed) to corresponding rho(G) by doing FFT
with hand, the problem is, I have no idea with the standard
of FFT set by Quantum Espresso. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">It
is important to find how to properly get the rho(G) from
rho(r) in the same way as QE do.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">For
example, how does Quantum Espresso set the normalization
factor for FFT in a supercelll with volume=V? (It could be
put into rho (G) as 1/V, or into rho(r) as 1/V, or
into both rho(g) and rho(r) as 1/sqrt(V)).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">I
will appreciate if you can offer any help.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Thanks
a lot !<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Yue
Yu<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"
style="margin-bottom:12.0pt;line-height:14.7pt;background:white">
<span style="font-size:10.5pt;font-family:Courier;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" style="line-height:14.7pt;background:white"><span
style="font-size:10.5pt;font-family:Courier;color:black">========================================<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Yue
Yu<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Ph.
D student<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black">Department
of Physics, University of Florida<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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