Thank you Lorenzo!<br><br>I realized what I'd written made no sense right after sending the email. Was typing another one to correct that, but you were faster. It's the after lunch sleepness :O)<br><br clear="all">
Giovani<br>
<br><br><div class="gmail_quote">2012/5/8 Lorenzo Paulatto <span dir="ltr"><<a href="mailto:Lorenzo.Paulatto@impmc.upmc.fr" target="_blank">Lorenzo.Paulatto@impmc.upmc.fr</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im">On Tue, 08 May 2012 19:45:38 +0200, Giovani Faccin<br>
<<a href="mailto:faccin.giovani@gmail.com">faccin.giovani@gmail.com</a>> wrote:<br>
> 1 - On the 6D line, why a negative number of electrons? Sorry if I'm<br>
> mistaken, but shouldn't that number be positive?<br>
<br>
</div>No, this is correct, it only means that the state label is reserved but<br>
not used in the all-electron calculation. However, I would rather use the<br>
5D instead of the 6D, but I does not really make any difference for the<br>
pseudo-wavefunctions.<br>
<div class="im"><br>
> 2 - On this same line, why not use the reference energy (0.00), since<br>
> it's a bound state, as done in 5S and 5P?<br>
<br>
</div>Because using a negative occupation number the eigenvalue is not computed<br>
:-)<br>
<div class="im"><br>
><br>
> 3 - If everything else is ok, the cutoff parameters (the 2.50 and 2.70<br>
> guys in the 6th and 7th columns) are usually to blame when generation<br>
> fails.<br>
<br>
</div>Indeed, I think it is almost impossible to find a good cutoff radius for<br>
all the 5 reference wavefunctions, maybe one could start with a<br>
single-channel pseudopotential; then only add a second channel if<br>
necessary. However, 2 channels are required for ultrasoft, maybe Sven<br>
really want to make an USPP in the end.<br>
<div class="im HOEnZb"><br>
bests<br>
<br>
--<br>
Lorenzo Paulatto IdR CNRS @ IMPMC/UPMC - Paris 6<br>
phone: <a href="tel:%2B33%20%280%291%2044275%20084" value="+33144275084">+33 (0)1 44275 084</a> / skype: paulatz<br>
www: <a href="http://www.impmc.upmc.fr/%7Epaulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05<br>
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