Yes, I am trying to calculate phonon frequency at gamma point. And the result changes when I use a smaller -fc. Thanks a lot.<br><br>Yundi<br><br><div class="gmail_quote">On Mon, Sep 19, 2011 at 10:40 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Use -NI<br>
<br>
But: do you know why you want to use -fc 0.1 ???? (phonons, otherwise<br>
this is not necessary).<br>
<br>
<br>
Am 20.09.2011 07:22, schrieb Yundi Quan:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im">
First, I did a scf calculation with -fc 1.0 and I got a converged result. Now, I want to set -fc to 0.1. Should I restart my calculation without the -NI (i.e. start from<br>
scratch) or should I turn on -NI (i.e. use the existing result as the starting point)?<br>
<br>
<br>
Yundi<br>
<br>
<br></div>
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