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Some fundamental concepts of surface calculations are nicely <br>
explained in the book "Density functional theory: <br>
A practical introduction" by David S. Sholl, Janice A. Steckel,<br>
in Chapter 4: DFT calculations for surfaces of solids<br>
<br>
Best regards,<br>
Juergen Spitaler<br>
<br>
<br>
<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:tyagi@barc.gov.in">tyagi@barc.gov.in</a> wrote:
<blockquote
cite="mid:c78c526152aa61705e1585a568e2a9e5.squirrel@bts.barc.gov.in"
type="cite">
<blockquote type="cite">
<pre wrap="">Dear Sir,
</pre>
</blockquote>
<pre wrap=""><!---->
I also want to simulate some surface properties (slab calculations) by
taking super-cell. But as a novice in this field I need a systematic
guidance. Kindly advice me some good and suitable references to start
the calculations.
Kind Regards
Mohit
hi,
</pre>
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<pre wrap="">The highest symmetry the less k-points in the IBZ.
For the slab use only 1 k-point in the z direction.
Lower RKMAX for the first geometry minimization.
If you have more then one core available, use them.
regards
Robert
On Tuesday, August 31, 2010 16:30:13 Bartosz Slomski wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear users,
in order to safe computational time I would like to aks you about a good
strategy to perform slab calculations.
The goal is to calculate Pb slabs with different lattice constants
taking SOI into account because of the high Z.
So far I generated a slab of 20 bohr thickness seperated by 30 bohr of
vaccum (using octave) and run the initialization procedure.
My first question is about the initialization of the structure. Should I
allow to lower the number of inequivalent atoms lets say from 24 to 3
and how many k-points should I at leaset choose.
In my first calculation I ran the SFC cylcle with 100 k points and
without inversion symmetry. It takes nearly 3 hours per one cylcle
without spin-orbit.
After that I would like to include spin-orbit and run the SFC cyle
again.
Thanks for every hint on this topic.
With best regards,
Bartosz
</pre>
</blockquote>
<pre wrap="">--
Dr Robert Laskowski
Vienna University of Technology, Institute of Materials Chemistry,
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 15675 Fax +43 1 58801 15698
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</pre>
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</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="80">--
Dr. Jürgen Spitaler
Materials Center Leoben Forschung GmbH and
Chair of Atomistic Modelling and Design of Materials, Leoben University
Franz-Josef-Straße 18
8700 Leoben
Tel.: ++43 (0)3842 402 4404
E-Mail: <a class="moz-txt-link-abbreviated" href="mailto:juergen.spitaler@unileoben.ac.at">juergen.spitaler@unileoben.ac.at</a>
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