Dear All,<br><br>now it is clear.<br>i thank you all of you for the discussions.<br><br>cheers,<br><br>Gianluca<br><br><div class="gmail_quote">On Mon, Jun 21, 2010 at 1:47 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">The reason why USPP have been introduced is not for some form of<br>
masochism but because for certain elements of the first row (C-N-O-F) or<br>
for first row transition metals or rare earths NCPP would require very<br>
high cutoff. Most other elements (including Se,Te) can be treated with<br>
much lower cutoffs and do not need USPP construction...<br>
It is convenient therefore to use USPP for the hard elements while you<br>
can stick to NCPP when this is not needed.<br>
And you CAN mix different types.<br>
<br>
And always test convergence of your calculations.<br>
<br>
stefano<br>
<div class="im"><br>
Gianluca Giovannetti wrote:<br>
> Dear Paolo,<br>
><br>
> thank you for the reply.<br>
> Probably i`m missing something in your statement. :-)<br>
> Are you suggesting to use<br>
><br>
</div>> Fe.pbe-sp-van.UPF<<a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF</a>><br>
> <<a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF</a>><br>
> Te.pbe-rrkj.UPF<<a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF</a>><br>
> Se.pbe-van.UPF<<a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF</a>><br>
<div class="im">><br>
> pseudopotential files evenif there are belonging to different types?<br>
><br>
> cheers,<br>
><br>
> Gianluca<br>
><br>
> On Mon, Jun 21, 2010 at 9:59 AM, Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>>wrote:<br>
><br>
><br>
>> On Monday 21 June 2010 08:04, Gianluca Giovannetti wrote:<br>
>><br>
>><br>
>>> i would appreciate much more to have Te Vanderbilt ultrasoft<br>
>>> pseudopotential.<br>
>>><br>
>> why? the big advantage of ultrasoft PPs is to require a much<br>
>> smaller cutoff. In the case of Fe-Te-Se systems, Fe is by far<br>
>> the hardest element. The cutoff needed for ultrasoft Fe might<br>
>> well be sufficient for norm-conserving Te (and Se as well).<br>
>><br>
>> P.<br>
>> --<br>
>> Paolo Giannozzi, Democritos and Udine University<br>
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