<div dir="ltr"><div><div><div>Dear Prof. Tran,<br><br></div> Thank you again !<br></div> All the best,<br></div> Luis<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-09-02 17:32 GMT-03:00 <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">What is important for geometry optimization is to require also force<br>
convergence (-fc) with a value like 0.5 or 1 (see user's guide).<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Tue, 2 Sep 2014, Luis Ogando wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Professor Tran,<br>
<br>
Thank you for your response.<br>
Actually, I am doing structure optimization, so energy is the most<br>
important parameter (and forces due to free parameters). Perhaps, I am being<br>
too strict when asking for charge convergence during structure optimization.<br>
What is your opinion ?<br>
Thank you again.<br>
All the best,<br>
Luis<br>
<br>
<br>
2014-09-02 16:59 GMT-03:00 <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>>:<br>
Hi,<br>
<br>
It depends on your needs. Just use the command grep to see<br>
if the quantity you are interested in particular (e.g., magnetic<br>
moment<br>
or band gap) seems to have reached a degree of convergence<br>
which satisfies you.<br>
<br>
F. Tran<br>
<br>
On Tue, 2 Sep 2014, Luis Ogando wrote:<br>
<br>
Dear Wien2k community,<br>
<br>
I would like some general hints for a system with<br>
a difficult charge convergence.<br>
In my case, I got the energy convergence (-ec<br>
0.0001), but not the charge one (-cc 0.0001).<br>
Would it be acceptable to increase the charge<br>
convergence criterion to -cc 0.0005 ? I am getting<br>
charge changes bellow this value.<br>
All the best,<br>
Luis<br>
<br>
<br>
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