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<div>Dear Professor Fratesi,</div>
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<div>Thank you so much for your helpful and instructive comments.</div>
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<div>Sincerely, <br />
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<div>-------------------------------------------<br />
Yavar Taghipour Azar<br />
PhD Student<br />
Physics Group, AEOI<br />
Tehran-Iran<br />
<br />
Email: <a
href="javascript:top.openWin('/WorldClient.dll?Session=MHVLTOQ&View=Compose&New=Yes&To=ytaghipour%40aeoi.org.ir','Compose',800,600,'yes');">
ytaghipour@aeoi.org.ir</a><br />
Phone: +98 (0) 21 82064556<br />
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<blockquote style="border-left: #000000 2px solid; padding-left: 5px;
padding-right: 0px; margin-left: 5px; margin-right: 0px">-----Original
Message-----<br />
From: Guido Fratesi <fratesi@mater.unimib.it><br />
To: pw_forum@pwscf.org<br />
Date: Tue, 03 Jul 2012 09:40:47 +0200<br />
Subject: [***SPAM*** Score/Req: 10.00/5.0] Re: [Pw_forum] [***SPAM***
Score/Req: 10.00/5.0] Re: [***SPAM*** Score/Req: 10.00/5.0] Re: (no
subject)<br />
<br />
<div style="font-family: monospace, courier new, courier">> But when we
divide the unit cell into 2 parts<br />
> and we use projwfc.x for calculation of local dos, the sum of two
local<br />
> dos columns is smaller than total dos.<br />
<br />
You are probably using USPP and missing the augmentation charge <br />
contribution.<br />
<br />
> I will be very grateful ifyou can give me a suggestion or reference
for<br />
> more information about the origin of the difference between result
of<br />
> local dos and summation of projected dos in the same volume.<br />
<br />
These are two different concepts (below, psi_nk=bands; phi=atomic wfc):<br />
<br />
PDOS_nlm: sum_nk weight(k) occupation(n,k) | <psi_n(k)|phi_nlm> |^2<br
/>
<br />
LDOS_vol: sum_nk weight(k) occupation(n,k) \int_vol d3r |psi_n(k)(r)|^2<br />
<br />
Try to figure out them, there's no reason why they would be the same. <br />
There's no "same volume" for PDOS and LDOS. Only the sum of all
PDOS_nlm <br />
should equal the total DOS. Idem, the LDOS in the cell volume should be <br
/>
the total DOS but the augmentation contribution to |psi(r)| was not <br />
implemented.<br />
<br />
> PS: I want to compare total and adsorbate-projected density of
states,<br />
> which one is correct method; summation over all projected dos on<br />
> adsorbate atoms or calculation of local dos for the box which
contains<br />
> all of the atoms of adsorbate?<br />
<br />
Keeping in mind that arbitrariness is present in both methods, and <br />
qualitative questions can be answered, I would use the PDOS. Try answer <br
/>
the questions: "what is THE box which contains all of the atoms of the
<br />
adsorbate?" Can you? Or worse... "Do electrons belong to this
atom?"<br />
<br />
Guido<br />
<br />
PS there's extensive literature on the subject of partitioning charge:<br />
very recently, <a target="_blank"
href="http://link.aps.org/doi/10.1103/PhysRevLett.108.166403">
http://link.aps.org/doi/10.1103/PhysRevLett.108.166403</a><br />
<br />
-- <br />
Guido Fratesi<br />
<br />
Dipartimento di Scienza dei Materiali<br />
Universita` degli Studi di Milano-Bicocca<br />
via Cozzi 53, 20125 Milano, Italy<br />
<br />
<br />
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