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Dear Koa (please specify your affiliation),<br>
<br>
<br>
On 09/22/2010 11:01 PM, B. Koa wrote:
<blockquote
cite="mid:AANLkTikbwL44HfciPhDQFdV62i5=P5TarrOvOFeQHhc7@mail.gmail.com"
type="cite"><br>
<div class="gmail_quote"> Dear PWScf Users and Gabriele<br>
<br>
As I have read in the tutorial_magn.pdf which prepared by Paolo
Giannozzi they are too close to each other but not exactly the same as
each other and I don't understand the meaning of dosup and pdosup in
the pdos_tot file well; but generally I know the definition of DOS and
PDOS. </div>
</blockquote>
<br>
So it should be easy for you to understand: dosup is the DOS for
up-spin states, while pdosup is the PDOS for up-spin states. Since you
know the definitions of DOS and PDOS, you must be able to understand
why they are not the same and why they can be almost equal in some
energy range (the agreement is usually better at lower energies).<br>
<br>
<br>
<blockquote
cite="mid:AANLkTikbwL44HfciPhDQFdV62i5=P5TarrOvOFeQHhc7@mail.gmail.com"
type="cite">
<div class="gmail_quote">Also some values of dosup and pdosup in the
pdos_tot file have negative sign ! (at higher energies ) but there are
not such negative sign of dosup in the *.dos file. What do the negative
values mean?<br>
</div>
</blockquote>
<br>
Negative values in the PDOS (and in the DOS as well) may appear if you
have used a smearing function like the Methfessel-Paxton one. For
plotting the DOS it is usually more convenient to adopt the gaussian
smearing (ngauss=0), even if you used a different one in the scf/nscf
calculations. For computing DOS integrals, instead, you should use the
same.<br>
<br>
<br>
HTH<br>
<br>
GS<br>
<br>
<br>
<blockquote
cite="mid:AANLkTikbwL44HfciPhDQFdV62i5=P5TarrOvOFeQHhc7@mail.gmail.com"
type="cite">
<div class="gmail_quote"><br>
Truly Yours<br>
Koa<br>
<br>
<div class="gmail_quote">
<blockquote class="gmail_quote"
style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
me :<br>
> Dear PWScf Users<br>
><br>
> It seems that "dosup" and "pdosup" which are in the pdos_tot file
must<br>
> be equal and really they are equal in many cases. But in some cases<br>
> they differ a very bit with each other. I think that the origin of<br>
> this very small difference is only the numerical procedure and not
any<br>
> physical one. Am I correct ?<br>
<br>
</blockquote>
<div> Gabriele : <br>
</div>
<blockquote class="gmail_quote"
style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">I
don't think your statement is correct. DOS (density of states) and<br>
PDOS (projected DOS) are not the same quantity (otherwise why should one<br>
give them distinct names?). Please spend some time in searching their<br>
respective definitions (on textbooks, in the forum archives, or even<br>
looking at the code itself).<br>
<br>
<br>
</blockquote>
</div>
<br>
</div>
<br>
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
</pre>
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