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<p>Dear 耿慧远,</p>
<p>the pseudopotential file contains the (pseudized) potential that
the atom's nucleus and core electrons apply on the surrounding
chemical environment. This potential depends on the functional
used o do the all-electron reference calculation for the atom. If
you do this calculation with PZ you will get a PZ local potential,
if you do it with PBE you will get a PBE local potential.</p>
<p>Doing the local potential with a functional and then using in a
plane-waves calculation with another functional is inconsistent.
You may get results that fit better some experimental data, but
this is purely accidental and does not give any insight about the
reason of the improvement.</p>
<p>kind regards<br>
</p>
<br>
<div class="moz-cite-prefix">On 19/06/17 12:28, 耿慧远 wrote:<br>
</div>
<blockquote type="cite"
cite="mid:75ae43.a0ef.15cbfe57fcd.Coremail.genghuiyuan@hit.edu.cn">Dear
colleagues, <br>
<br>
I read a slides wrote by Dr. Paolo Giannozzi on the lattice
constant of graphite. <i><br>
</i>If we set input_dft='PZ' but with a PBE pseudopotential, the
obtained lattice constant is very close to experiment. <br>
If we set input_dft='PZ' and with a LDA pseudopotential, the
obtained lattice constant is far smaller than experiment. <br>
<br>
I understand that LDA can be a rough replacement fore the vdW
correction. But why the PP must be generated in the PBE form ?<br>
<br>
Best regards,<br>
<br>
Huiyuan Geng<br>
Harbin Institute of Technology, China<br>
<br>
<i><br>
</i><br>
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<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / 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: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</pre>
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