CPU is opteron 850. Compiler is pgf95 8.0-4 64-bit target on x86-64 Linux -tp k8-64. Linked with amcl. QE is 4.0.4.<br>The problem is extremely subtle. It disappears if any one of the following changes is applied:<br><br>nproc is changed (6 or 10 instead of 8)<br>
npool is changed (2 instead of default 1)<br>kpoint is changed (4x4x1 instead of 6x6x1, or shifted by 1 1 1)<br>cutfoff is lowered to 30 Ry<br>one layer of atoms is removed.<br><br>and the problem is not influenced by different occupations schemes, different number of bands (nbnd).<br>
The charge is already incorrect before psymrho. The orbitals are orthogonal after c_bands.<br><br>Aihua <br><br><br><div class="gmail_quote">On Fri, Mar 13, 2009 at 4:15 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">Aihua Zhang wrote:<br>
<br>
> from electrons : error # 1<br>
> charge is wrong<br>
<br>
</div>on which machine (hardware and software) do you get this error?<br>
<div><div></div><div class="h5"><br>
P.<br>
--<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
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