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 [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. However, if
you are concerned about what it is, you can specify what value you want
to use with the -ec flag.
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:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html
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:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02638.html
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.
On 1/5/2015 7:24 AM, Abed Reg wrote:
Thanks for all
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:
in cycle 40ETEST: .02776550 CTEST: .5085582
hup: Command not found.
Invalid null command.
FORTRAN STOP LAPW0 END
Invalid null command.
FORTRAN STOP LAPW1 END
Invalid null command.
FORTRAN STOP LAPW1 END
Invalid null command.
FORTRAN STOP LAPW2 END
Invalid null command.
FORTRAN STOP LAPW2 END
Invalid null command.
FORTRAN STOP CORE END
Invalid null command.
FORTRAN STOP CORE END
Invalid null command.
FORTRAN STOP MIXER END
energy in SCF NOT CONVERGED
First, i want to know the default energy convergence criteria value
when we use the commande 'runsp.lapw
Second, what causes this problem?
I'll be very grateful
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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