<div dir="ltr">Dear Prof Laurence Marks, Elias Assmann and Prof <span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px">Víctor Luaña Cabal, </span><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px"><br></span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px"> Thank you very much for your responses. I Have carefully thought about your suggestions. </span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px"><br></span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px"> I completely agree with the fact that the integration of the charge density is, and should be dependent on the density of the mesh. As I understood, your suggestion is that the accuracy of integration increases with a denser mesh. A proper weight factor might help, but I do not know how it can be implemented during the integration of the charge density file. According to my knowledge, the mesh is created to make tiny volumes of equal size, within the unit cell. And the charge density is actually the small charge within that tiny volume.</span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px"><br></span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px"> If the above is true, I have two inquiries. First, what is the scale of the charge density plot as drawn in Xcrysden. Secondly, as the integration of the charge density mesh can not lead to the total charge contained within the unit cell; what can be the size of a reasonably dense mesh that produce an acceptable image of charge density plot {specially around the core}. This is very much important for drawing the charge density difference of almost exactly similar unitcell with a tiny shift of a single atom in real space.</span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px"><br></span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px"> P.S. As Alias Assmann predicted some scale factor, I think this is not just the volume (the unitcell I used has volume </span>213.81 Å^3<span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px">). </span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px"><br></span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px">Thank you very much, with kind regards,</span></div><div><span style="color:rgb(102,102,102);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6px">Prasenjit</span></div>
<div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><font color="#009900" face="georgia, serif">Prasenjit Roy</font><div><font color="#009900" face="georgia, serif">Electronic Structures of Materials</font></div><div><font color="#009900" face="georgia, serif">Radboud University</font></div><div><font color="#009900" face="georgia, serif">Nijmegen</font></div><div><font face="georgia, serif"><span style="font-size:12px;background-color:rgb(255,255,255)"><font color="#ff0000">+</font><font color="#009900">31 (0) 24 36 </font></span><span style="color:rgb(0,153,0);background-color:rgb(255,255,255);font-size:12px">52805</span></font></div></div></div>
<br><div class="gmail_quote">On Thu, Oct 8, 2015 at 7:34 PM, prasenjit roy <span dir="ltr"><<a href="mailto:prasenjit1988@gmail.com" target="_blank">prasenjit1988@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Prof. Laurence Marks and Dr. Gavin Abo,<div><br></div><div> I want to obtain the total number of electron in the unit cell, by summing over the total charge density within that unitcell and then match that number to the "<span style="color:rgb(0,0,0);font-family:courier,'courier new',monospace;font-size:14px;line-height:19.6px;white-space:pre-wrap">atomic numbers times the respective multiplicity</span>". Since WIen2K is full electron code, I expect these two be equal. </div><div><br></div><div> I actually used wien2venus.py and generated case.rho3d already (with -S option). The system I worked on is : Mn6Fe6Si2P4 (total electron 394 in unitcell). When I summed up all the densities over the mesh (I chose 74*74*80 points), I obtained ~257050. So, what exactly I need to do in order to get 394 electrons? The answer totally depends on how Wien2K (and in this case wien2venus.py) write this case.rho3d, in which format.</div><div><br></div><div>I am copying the head of the case.rho3d file.</div><div>------------------------------------------------------------------------------</div><div>
<p><span>cell</span></p>
<p><span>11.577350 11.577350 12.430392</span></p>
<p><span>90.000000 90.000000 120.000010</span></p>
<p><span>74 74 80 11.577350 11.577350 12.430392</span></p>
<p><span> 1.53087370e+04 1.07070090e+02 1.59715700e+01 4.54635570e+00 3.16747870e+00</span></p>
<p><span> 1.98851650e+00 1.10770850e+00 5.92331460e-01 3.20779160e-01 1.82854040e-01</span></p><p> 1.12909070e-01 7.67608340e-02 5.74585830e-02 4.66722780e-02 4.02846880e-02</p></div><div>..................................................................................................</div><div>It is a hexagonal unitcell, and the lattice parameters are given in Ry. </div><div><br></div><div> I hope, the problem is clear. Kindly help me solve it. Thank you again, with kind regards,</div><span class=""><div><div><div><font color="#009900" face="georgia, serif">Prasenjit Roy</font><div><font color="#009900" face="georgia, serif">Electronic Structures of Materials</font></div><div><font color="#009900" face="georgia, serif">Radboud University</font></div><div><font color="#009900" face="georgia, serif">Nijmegen</font></div><div><font face="georgia, serif"><span style="font-size:12px;background-color:rgb(255,255,255)"><font color="#ff0000">+</font><font color="#009900">31 (0) 24 36 </font></span><span style="color:rgb(0,153,0);font-size:12px;background-color:rgb(255,255,255)">52805</span></font></div></div></div>
</div></span></div>
</blockquote></div><br></div></div>