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<div class="moz-cite-prefix">The default energy convergence criteria
value for runsp_lapw should be the same as for run_lapw, which is
0.0001 Ry as given on page 60 in the WIEN2k 14.2 usersguide [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a> ].
However, if you are concerned about what it is, you can specify
what value you want to use with the -ec flag.<br>
<br>
If you do not use the -i flag, the program will only run to 40
iterations by default. The program has stopped because you have
reached the default maximum number of iterations (cycle 40).
Usually, you just have to continue the calculation and run more
iterations with the -NI flag or can run a calculation from the
beginning and specify more iterations with the -i flag. If you
search the mailing list archive, you should find that it has been
mentioned at least a few times, for example:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html</a><br>
<br>
If the calculation does not converge with more iterations (is
diverging), this might be caused by a ill-defined problem or
numerical difficulty to converge. Changing the mixer algorithm or
greed value might help with that. There should be discussions in
the mailing list archive about that, and one of them is:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02638.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02638.html</a><br>
<br>
If you run the same calculation in the terminal or w2web, you
should get the same result with the same WIEN2k version. You can
check case.inm, but it might be that you are using a default MSEC1
mixer in WIEN2k 8.x, but a different default mixer like MSR1 in
WIEN2k 14.2.<br>
<br>
On 1/5/2015 7:24 AM, Abed Reg wrote:<br>
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cite="mid:CAAD-0Tm1UrN_ZB50kGcdzPRtThuEPy1yrbvSRPdpCsnwMfXLhQ@mail.gmail.com"
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<div>Thanks for all <br>
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I have repeated the calculation with the runsp_lapw
command (Note: the first calculation is done with the
w2web interface) but i have a problem of convergence as
the following, a problem that i didn't find with the w2web
interface:<br>
<br>
in cycle 40 ETEST: .0277655000000000 CTEST: .5085582<br>
hup: Command not found.<br>
Invalid null command.<br>
FORTRAN STOP LAPW0 END<br>
Invalid null command.<br>
FORTRAN STOP LAPW1 END<br>
Invalid null command.<br>
FORTRAN STOP LAPW1 END<br>
Invalid null command.<br>
FORTRAN STOP LAPW2 END<br>
Invalid null command.<br>
FORTRAN STOP LAPW2 END<br>
Invalid null command.<br>
FORTRAN STOP CORE END<br>
Invalid null command.<br>
FORTRAN STOP CORE END<br>
Invalid null command.<br>
FORTRAN STOP MIXER END<br>
<br>
> energy in SCF NOT CONVERGED<br>
<br>
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First, i want to know the default energy convergence
criteria value when we use the commande 'runsp.lapw"<br>
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Second, what causes this problem?<br>
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I'll be very grateful<br clear="all">
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-- <br>
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<div><font><span
style="color:rgb(0,0,255)">Mr:
A.Reggad</span>
<br>
<span
style="background-color:rgb(238,238,238)"><span
style="color:blue">Laboratoire de Génie Physique</span></span><br>
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<font><span
style="color:rgb(0,0,255)">Université
Ibn Khaldoun -
Tiaret</span><br>
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<div><font><span
style="font-family:monospace"><span
style="color:rgb(0,0,255)">Algerie</span></span></font><br>
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