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If you simply want to plot the valence electronic density, you
simply have to:<br>
<br>
1/ change Emin in the case.in2 file --> x lapw2<br>
2/ select your plane with Xcrysden ... <br>
3/ edit the file case.in5 (it should be RHO) --> x lapw5<br>
<br>
In the other side, when you want to plot electron density
differences (TOTAL - ATOMIC densities), you must:<br>
1/ first calculate the atomic densities - For such purpose you have
to edit the file case.inst - put P instead of N, in such a way you
will generate the atomic densities in the file case.sigma --> x
lstart<br>
2/ x lapw2 - edit case.in5 (change RHO by DIFF) ---> x lapw5 (it
will give you the difference between the crystalline density and the
superposition of the atomic densities - such figure gives you the
electronic density generated by the bonding between the atoms ...).
<br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
On 02/26/2012 10:09 AM, Zhou Bing wrote:
<blockquote
cite="mid:6be17f.1e177.135b8ec489d.Coremail.umbingz@isl.ac.cn"
type="cite">
<p>Dear all,</p>
<p>I need you clarify some definitions/concepts about electron
difference density for me:</p>
<p>What I am trying to do is to plot the valence density (EFG
source) for my crystals, I changed EMIN of -12 in TiC.in2 file
to -1 in a hope to remove 3s and 3p states, then I changed and
NOT changed RHO to DIFF in the file of TiC.in5c, the maps are so
different from each other.</p>
<p>Thus, one of my question is: whick files I am supposed to edit
for the valence electron density map? EMIN or DIFF or both?</p>
<p> </p>
<p>I also tried to change P/N in both TiC.inst and TiC.inst_sigma,
however, it seems such changes did not modify the resulted
electron density map at all.</p>
<p> </p>
<p>So, please clarify these things for me, I am very confused by
these concepts now.</p>
<p>Thank you in advance!</p>
<p>Bing</p>
<br>
<br>
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