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<p>Hi,<br>
</p>
<p>Ideally, the integrated density difference should be zero, but due to numerical imprecision it won't be exactly the case. Since I don't know exactly what you want to do and the procedure you want to follow, it's difficult to give you more advice. Just be aware of two
things:<br>
</p>
<p>1) Integrating accurately a quantity generated from lapw5 (uniform 3D grid) is difficult (or maybe impossible), because the grid close to the nuclei (where the density is very spiky) needs to be extra dense. But, this should not be a problem for a density <span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">difference </span>because
the spikes of the two densities should cancel such that the difference can be integrated easily.<br>
</p>
<p>2) There is no particular problem at the edge of the cell. But, by integrating one should not count twice the same points: those which are on the opposite planes of the cell.<br>
</p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Ding Peng <ding.peng@monash.edu><br>
<b>Sent:</b> Monday, May 4, 2020 12:45 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Questions about difference electron density map</font>
<div> </div>
</div>
<div>Dear Dr Fabien Tran,
<div class=""><br class="">
</div>
<div class="">I had tried your suggestions and it indeed has worked. The difference charge density map looks reasonable. Many thanks for that!</div>
<div class=""><br class="">
</div>
<div class="">Can I ask you a question that if the net difference charge density in the unit cell (i.e. summation of the difference charge densities within the 3D unit cell) has to be zero? Because I know the errors introduced by the density samplings may be
presented in LAPW5, especially at the edge of the unit cell. Also it can be affected by how many points are used to sample the grid-segment of the unit cell when using lapw5. I don't know if this sampling issue will affect the correctness of the charge density
as well as the net difference charge density in the unit cell.</div>
<div class=""><br class="">
</div>
<div class="">Many thanks,</div>
<div class="">Ding</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On 3 May 2020, at 2:50 am, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" class="">fabien.tran@tuwien.ac.at</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
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If I'm not wrong (I have never tried this combination of keywords), you can do that by specifying<br class="">
</div>
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DIFF ADD<br class="">
</div>
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at the 6th line of case.in5(c). See Sec. 8.14.3 of the user's guide for explanation.<br class="">
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<br class="">
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<div id="divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" class="" style="font-size:11pt"><b class="">From:</b><span class="Apple-converted-space"> </span>Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" class="">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Ding Peng <<a href="mailto:ding.peng@monash.edu" class="">ding.peng@monash.edu</a>><br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>Saturday, May 2, 2020 6:41 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>A Mailing list for WIEN2k users<br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [Wien] Questions about difference electron density map</font>
<div class=""> </div>
</div>
<div class="">
<div class="">
<div dir="auto" class="">Dear Dr Fabien Tran,</div>
</div>
<div dir="auto" class=""><br class="">
</div>
<div dir="auto" class="">Thanks for your reply. Very clear explanation as it is always.</div>
<div dir="auto" class=""><br class="">
</div>
<div dir="auto" class="">I got another question about the difference charge density calculation.<br class="">
</div>
<div dir="auto" class="">For magnetic materials (including ferromagnetic, anti ferromagnetic or quadrupolar-antiferromagntic materials etc.), what I can think of to calculate the difference charge density is </div>
<div dir="auto" class=""><br class="">
</div>
<div dir="auto" class="">1) calculate the valence charge density (option “rho”) for spin-up electrons (x lapw5 -up)</div>
<div dir="auto" class=""><br class="">
</div>
<div dir="auto" class="">2) calculate the valence charge density (Option “rho” for spin-down electrons (x lapw5 -dn)</div>
<div dir="auto" class=""><br class="">
</div>
<div dir="auto" class="">3) sum 1 and 2 and subtract them by the superposed atomic valence densities (option “Over”.</div>
<div dir="auto" class=""><br class="">
</div>
<div dir="auto" class=""><br class="">
</div>
<div dir="auto" class="">Can I ask if this is correct way to do the calculation of the difference charge density for magnetic materials? and also if there is an automatic option to directly calculate it in Wien2k “, just like option “Diff” for non-magnetic
materials ?</div>
<div dir="auto" class=""><br class="">
</div>
<div dir="auto" class="">Many thanks,</div>
<div dir="auto" class="">Ding</div>
<div class=""><br class="">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 3 May 2020 at 12:16 am, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" class="">fabien.tran@tuwien.ac.at</a>> wrote:<br class="">
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left-width:1px; border-left-style:solid; border-left-color:rgb(204,204,204); padding-left:1ex">
As I already said in my previous email, the last column is the occupancy.<br class="">
An occupancy of zero means that the corresponding band is not included<br class="">
in the valence electron density (stored case.clmval, that is used for plotting).<br class="">
"Energy to separate semicore and valence states" seems to be a prediction<br class="">
of what it means.<br class="">
<br class="">
<br class="">
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" class="">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Ding Peng <<a href="mailto:ding.peng@monash.edu" target="_blank" class="">ding.peng@monash.edu</a>><br class="">
Sent: Saturday, May 2, 2020 5:23 PM<br class="">
To: A Mailing list for WIEN2k users<br class="">
Subject: Re: [Wien] Questions about difference electron density map<br class="">
<span class="Apple-converted-space"> </span><br class="">
Dear Dr Fabien Tran,<br class="">
<br class="">
<br class="">
Thanks for your reply. Actually, I set the Emin as -0.2 Ry, which means I discarded the states that are below -0.2 Ry. Could I ask you if the last number of the "band lines" is the occupancy? If it is 0.0000000D+00 (double precision of 0), does it mean that
the corresponding band is included as the valence state? Also I noticed there is a line "Energy to separate semicore and valence states: -3.971792594507138E-002". Could I ask if the value "-3.971792594507138E-002" in this line the predicted Emin by Wien2k?<br class="">
<br class="">
<br class="">
Sorry for asking so many questions in this email.<br class="">
<br class="">
<br class="">
Best regards,<br class="">
Ding<br class="">
<br class="">
<br class="">
<br class="">
On 2 May 2020, at 10:12 pm, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank" class="">fabien.tran@tuwien.ac.at</a>> wrote:<br class="">
<br class="">
<br class="">
<br class="">
From your output2, we can see that you discarded the states that are below -0.3 Ry<br class="">
<br class="">
<br class="">
<br class="">
(the occupancy in the last column is zero for them) to calculate the electron density.<br class="">
You have to check that the number of remaining electrons used to calculate the<br class="">
valence electron density is the same as the number of electrons obtained from lstart to<br class="">
create the valence electron density from superimposed atomic densities.<br class="">
<br class="">
<br class="">
<br class="">
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" class="">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Ding Peng <<a href="mailto:ding.peng@monash.edu" target="_blank" class="">ding.peng@monash.edu</a>><br class="">
Sent: Saturday, May 2, 2020 1:11 PM<br class="">
To: A Mailing list for WIEN2k users<br class="">
Subject: Re: [Wien] Questions about difference electron density map<br class="">
<span class="Apple-converted-space"> </span><br class="">
<br class="">
<br class="">
<br class="">
<br class="">
Dear Prof Peter Blaha and other WIEN2k experts,<br class="">
<br class="">
<span class="Apple-converted-space"> </span><br class="">
<br class="">
Many thanks for your advice. Your explanation is very clear and I can understand most of them. But I still get some questions to ask:<br class="">
<br class="">
<br class="">
<br class="">
<br class="">
<br class="">
By following your advices, I've checked the band ranges in output2 and they are :<span class="Apple-converted-space"> </span><br class="">
<br class="">
<span class="Apple-converted-space"> </span><br class="">
<br class="">
Compared to the information in case.scf1, I was thinking the Emin should be set slightly above the energy band 10, which is from -0.3524 to -0.2916 (please correct me if I'm wrong). Does that mean the Emin of the whole valence electrons should be set slightly
above Emax of energy band 10, which is -0.2916? <span class="Apple-converted-space"> </span><br class="">
<br class="">
<br class="">
Many thanks,<br class="">
Ding _______________________________________________<br class="">
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