With david, the code crashes with another error. Since the program crashes in the middle the first scf iteration, the mixing setting should not be relevant. Am I right?<br><br>Zhang<br><br><div class="gmail_quote">On Tue, Mar 3, 2009 at 5:15 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.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;"><div class="im">O. Baris Malcioglu wrote:<br>
<br>
> Did you try increasing ecutrho? (you can start with smt. like 400 Ry.<br>
> in your case).<br>
><br>
> In my experience this kind of errors might also result from US PPs<br>
> having "slightly exotic" projectors. Sometimes the above trick helps.<br>
<br>
</div>it doesn't; there is something else here. It works on my PC but<br>
invariably crashes on 8 processors (also for the CVS version).<br>
Anyway: one should use mixing_mode='local-TF', a smaller mixing_beta<br>
(0.3 or so: the system has slab geometry), diagonalization='david'<br>
(faster than 'cg')<br>
<div><div><span id="q_11fcbb07ceed18c7_2" class="h4">- Show quoted text -</span></div><div class="h5"><br>
P.<br>
--<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
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