<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Lorenzo,<br>Thank very much for the hints <br><br>--- En date de : <b>Jeu 27.8.09, Lorenzo Paulatto <i><paulatto@sissa.it></i></b> a écrit :<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>De: Lorenzo Paulatto <paulatto@sissa.it><br>Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li<br>À: "PWSCF Forum" <pw_forum@pwscf.org><br>Date: Jeudi 27 Août 2009, 11h10<br><br><div class="plainMail">In data 27 agosto 2009 alle ore 10:33:06, Bertrand SITAMTZE <br><<a ymailto="mailto:siyouber@yahoo.fr" href="/mc/compose?to=siyouber@yahoo..fr">siyouber@yahoo.fr</a>> ha scritto:<br>> I wanted to use the Li.pw91-s-van_ak.UPF. But, as we all know, this has <br>> to be tested..<br><br>Normally pps from the quantum-espresso page have already been tested, and
<br>often used in some published work. Yet, doing some extra testing is always <br>a good idea.<br><br>> That is why I decided to generate a pseudopotential by myself. Do you <br>> know about this regeneration process?<br><br>A good point to start to generate a new pp is an old one. At the begging <br>of the UPF file there is a short human-readable section where you can find <br>most of the parameters used to generate the file. The reference energy for <br>the second projector are actually missing, but you can usually find them <br>easily.<br><br>> I used the default value<br><br> From the manual:<br> If not specified, the matching radius is determined<br> by the condition: rho_core(rcore) = 2*rho_valence(rcore)<br><br>in you specific case it is probably too small.<br><br>Furthermore, the pp you are trying to imitate includes the 1s electrons in <br>valence: it is
practically an all-electron pseudopotential. Hence, it has <br>no core charge. Generating a pseudopotential for Lithium with only the 2s <br>electron in valence, using core-charge correction, can be quite difficult; <br>furthermore the result won't probably be very accurate. Nevertheless, it <br>will also be much softer (it requires a much lower cutoff).<br><br>best regards<br><br>-- <br>Lorenzo Paulatto<br>SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>www: <a href="http://people.sissa.it/%7Epaulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br><br> *** save italian brains ***<br> <a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org"
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start: 2008-09-03
end: 0000-00-00