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I think my trouble is from the atomic positions, since I am trying to
model a strained crystal. The manual says that could cause the error.
I just thought it was odd that the scf calculation had no trouble. I
made the convergence threshold (ethr) more stringent for the nscf and
there was no error this time. Does that make any sense?<br>
<br>
Thanks,<br>
Luke<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a> wrote:<br>
<blockquote cite="mid20060724143327.7865.qmail@web60317.mail.yahoo.com" type="cite">
<pre wrap="">Just one addition. I mean /Doc and users-gide.tex for
v3.1. They might be different for others.
Bests,
Eyvaz.
--- Eyvaz Isaev <a class="moz-txt-link-rfc2396E" href="mailto:eyvaz_isaev@yahoo.com"><eyvaz_isaev@yahoo.com></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hi,
Please have a look at page 52 of the users guide in
/Doc. If you do not have a users-guide.pdf file
just
type pdflatex users-guide.tex.
Bests,
Eyvaz.
--- Luke Thulin <a class="moz-txt-link-rfc2396E" href="mailto:lukethulin@netscape.net"><lukethulin@netscape.net></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hello everyone,
Does anyone know the cause of this:
from cdiaghg : error # 195
info =/= 0
The scf calculation was successful but the nscf
calculation terminated
almost immediately with this error.
Thanks,
Luke
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