<P>Xavier,</P>
<P>Your message is very useful, many thanks!</P>
<P>Best wishes,</P>
<P>Bing</P>
<P><BR> </P>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #a0c6e5 2px solid; MARGIN-RIGHT: 0px">Re: [Wien] electron density map vs electron difference<BR><BR>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><PRE wrap=""><FIELDSET class="mimeAttachmentHeader"></FIELDSET>
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