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<div class="moz-cite-prefix">On 02/05/2014 11:18 AM, Lorenzo
Paulatto wrote:<br>
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On 02/05/2014 10:56 AM, Ganjar Kurniawan wrote:<br>
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cite="mid:1391594195.5270.YahooMailNeo@web160701.mail.bf1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial,
Lucida Grande, Sans-Serif;font-size:12pt">I am trying to
compare the calculation of the Lithium bulk system which has
BCC structure with lattice constant is 6.597 bohr using
different pseudopotential between
Li.pbe-s-rrkjus_psl.0.2.1.UPF and Li.pw91-n-van.UPF.
<div><br>
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<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,Sans-Serif; background-color: transparent;
font-style: normal;">the result give different of total
energy are -14.82521305 Ry and -1.82426227 Ry
respectively...</div>
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HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
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font-style: normal;"><br>
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I also noticed that the latter pseudotential does not include
semi-core, while the latter does. Even in the ideal case of perfect
PAW dataset, the value returned by pw.x is only the valence energy,
it cannot keep in account frozen core electrons. Using two similar
pseudopotential the results would be more similar, but it is still a
mistake to compare them<br>
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regards<br>
<br>
<br>
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<blockquote cite="mid:52F20FE5.4000702@impmc.upmc.fr" type="cite">
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
<a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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