Dear Lorenzo <br>Thanks for your help<br>actually i am confused, but i think that your links can help me.<br>Thanks for your frindly advise.<br><br>mohsen modaresi <br><br><div class="gmail_quote">On Fri, Nov 13, 2009 at 5:25 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatto@sissa.it">paulatto@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;">In data 13 novembre 2009 alle ore 15:14:42, mohsen modaresi<br>
<<a href="mailto:modaresi.mohsen@gmail.com">modaresi.mohsen@gmail.com</a>> ha scritto:<br>
<div class="im">> i asked that can we work with GaAs or MgO or FeO which have two elements?<br>
> and if we can what is our (config) and (zval)?((we have two elements that<br>
> have different configuration which configuration must be used?))<br>
> and thanks for "atomic_doc"<br>
<br>
</div>Dear Mohsen,<br>
ld1.x is "only" a pseudopotential generation program, it only computes<br>
isolated atoms. The pseudopotentials are then used by pw.x (ground state<br>
code) or cp.x (Car-Parrinello code) to simulate complex material. Normally<br>
you don't generate the pps yourself, but you take them from publicly<br>
available databases, such as the one provided by QE:<br>
<<a href="http://www.quantum-espresso.org/pseudo.php" target="_blank">http://www.quantum-espresso.org/pseudo.php</a>>. Generating the<br>
pseudopotential yourself requires a certain knowledge of the mechanism and<br>
a lot of patience.<br>
<br>
I see that you are a bit confused about all this DFT business, I think you<br>
could really benefit from watching the videos from the first few days of<br>
tutorial, available here:<br>
<<a href="http://media.quantum-espresso.org/santa_barbara_2009_07/index.php" target="_blank">http://media.quantum-espresso.org/santa_barbara_2009_07/index.php</a>>.<br>
<div><div></div><div class="h5"><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>
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