Dear Professor Gabriele Sclauzero:<div>Thank you for your prompt help.</div><div>I read your thesis and benefit a lot from it:)</div><div>Thanks again:P</div><div><br><br><div class="gmail_quote">On Thu, Mar 31, 2011 at 7:58 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div style="word-wrap:break-word">Dear Wang,<div><br></div><div> I remember that I put down a formula for that in my PhD thesis (<a href="http://www.sissa.it/cm/thesis/2010/SclauzeroG_PhDthesis.pdf" target="_blank">http://www.sissa.it/cm/thesis/2010/SclauzeroG_PhDthesis.pdf</a>), if this may help you (see eq. 2.74 at page 58). I'm sure you could find it in many other places, though.</div>
<div><br></div><div> I believe there's no such thing as the Rcut you write in your formula below. As you say, the atomic wavefunctions are built from the radial part R_nl(r), which is taken from the pseudopotential file, and the spherical harmonics. However you should not forget that there is also structure factor which comes from the translation of the nucleus from the origin.</div>
<div>The integral is done in reciprocal space for each k-point, hence a k-dependence is added to the atomic wavefunction when transforming it to the G-basis (have a look in PW/atomic_wfc.f90).</div><div><br></div><div>The following paper might also be useful to you:</div>
<div><br></div><div><div style="margin-top:0px;margin-right:0px;margin-bottom:0px;margin-left:0px"><span style="font-size:18px">Solid State Communications, Vol. 95, No. 10, pp. 685-690, 1995</span></div></div><div><span style="font-size:18px"><br>
</span></div><div><span style="font-size:18px"><br></span></div><div><span style="font-size:18px"><br></span></div><div><span style="font-size:18px"><br></span></div><div><span style="font-size:18px">HTH</span></div><div>
<span style="font-size:18px"><br></span></div><div><span style="font-size:18px">GS</span></div><div><br><div><div>Il giorno 31/mar/2011, alle ore 12.27, xirainbow ha scritto:</div><br><blockquote type="cite"><div><div></div>
<div class="h5"><div><font size="4">Dear all:</font></div><div><font size="4"> I want to know the calculational equation of partial density of state(PDOS) in QE.</font></div><div>
<font size="4"> I could not find the equation on any paper. I think it may be:</font></div><div><font size="4">\int_0^{Rcut} \Psi(\vec r)*R_n(r)*Y_{lm}(\theta,\phi)*r^2 dr d\theta d\phi.</font></div>
<div><font size="4">where the Psi(\vec r) is the KS wave function of solid. Y_{lm}(\theta,\phi) is the spherical harmonics. R_n(r) is the the radial wave function of a isolated atom.</font></div>
<div>
<font size="4"> If I was right, what is the formation of R_n(r)?</font></div><div><font size="4"><br></font></div><div><font size="4">Thanks in advance:)</font></div>
<font size="4"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Fudan University, Shanghai, China</font><br></div></div>
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</blockquote></div><font color="#888888"><br><div>
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<span style="color:rgb(126, 126, 126);font-size:16px;font-style:italic"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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<br></blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Fudan University, Shanghai, China<br>
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