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<div class="moz-cite-prefix">On 06/26/2013 10:51 AM, sara barati
wrote:<br>
</div>
<blockquote
cite="mid:CAO1c9K8OhuxfaCqPwKXs0i4EJY5g52zjMVy7=pbV1FC8L+szrg@mail.gmail.com"
type="cite">
<div dir="ltr">
<p dir="LTR" style="font-family:arial,sans-serif;margin:0cm 0cm
0pt;direction:ltr"><font color="#000000"><span
style="font-family:'Times New Roman',serif">Dear all</span><span
style="font-family:'Times New Roman',serif"></span></font></p>
<p dir="LTR" style="font-family:arial,sans-serif;margin:0cm 0cm
0pt;direction:ltr"><font color="#000000"><span
style="font-family:'Times New Roman',serif">I Want to
calculate structrul properties of HgTe with espresso .For
thise I convert pseudopotentials 80-Hg-GGA.fhi and
52-Te-GGA .fhi from abinit with upftools. I use 6s</span><sup><span
style="font-family:'Times New Roman',serif">2</span></sup><span
style="font-family:'Times New Roman',serif">6p</span><sup><span
style="font-family:'Times New Roman',serif">0</span></sup><span
style="font-family:'Times New Roman',serif">5d</span><sup><span
style="font-family:'Times New Roman',serif">10</span></sup><span
style="font-family:'Times New Roman',serif">5f</span><sup><span
style="font-family:'Times New Roman',serif">0</span></sup><span
style="font-family:'Times New Roman',serif"> valance
orbitals for Hg. But in some pseudopotentials for Hg in
espresso these orbitals are 6s</span><sup><span
style="font-family:'Times New Roman',serif">2</span></sup><span
style="font-family:'Times New Roman',serif">6p</span><sup><span
style="font-family:'Times New Roman',serif">0.5</span></sup><span
style="font-family:'Times New Roman',serif">5d</span><sup><span
style="font-family:'Times New Roman',serif">9.5</span></sup><span
style="font-family:'Times New Roman',serif">5f</span><sup><span
style="font-family:'Times New Roman',serif">0</span></sup><span
style="font-family:'Times New Roman',serif">.</span><span
style="font-family:'Times New Roman',serif"></span></font></p>
<p dir="LTR" style="font-family:arial,sans-serif;margin:0cm 0cm
10pt;text-align:justify;direction:ltr"><span
style="font-family:'Times New Roman',serif">Which one is
correct?</span><span style="font-family:'Times New
Roman',serif"></span></p>
<p dir="LTR" style="font-family:arial,sans-serif;margin:0cm 0cm
10pt;text-align:justify;direction:ltr"><span
style="font-family:'Times New Roman',serif">could anyone
help me with this?</span><span style="font-family:'Times New
Roman',serif"></span></p>
<br>
</div>
</blockquote>
<br>
Dear Sara,<br>
as long as the pseudopotential is transferable (i.e. it is a good
pseudopotential), the configuration used for the reference isolated
atom does not matter. <br>
<br>
best regards<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5</pre>
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