[Wien] troubles with mixer in scf

[Laurence Marks]

Hard to know exactly. Normally this is because something went wrong
earlier (e.g. NaN in files) and did not crash the scf cycle.

Is there anything in any of the other error files (cat *.error) ?

Did you have a previous unpolarized calculation in the same directory
and did not delete the *.broyd* files?

Did you use -traceback in the compilation? If you did what does the
command "mixer mixer.def" give you? (Sometimes this is more
informative.)

A segmentation fault like this is normally due to some incorrect
arguments being passed to the Intel mkl routines which are hard to get
useful information from.

Let me know please.

On Tue, Mar 12, 2013 at 12:23 PM, David Holec
<david.holec at unileoben.ac.at> wrote:
> Dear Wien2k users,
>
> I am facing an error in the first scf cycle. Unfortunately, I am
> unable to find the information that would guide me down to the core of
> the problem. I would appreciate any guidance from you!
>
> It is a spin-polarized calculation of CrN. The error appear at the end
> of the first cycle:
>
> ...
>    w03   user=271.571    wallclock=17287.2
> 3.0u 0.6s 0:53 6% 2+129k 0+0io 30pf+0w
>>   lcore -up   (17:59:52) 0.2u 0.0s 0:00 51% 1+9k 0+0io 3pf+0w
>>   lcore -dn   (17:59:52) 0.2u 0.0s 0:00 75% 1+8k 0+0io 1pf+0w
>>   mixer       (17:59:53) Segmentation fault (core dumped)
> 0.1u 0.3s 0:01 35% 1+43k 0+0io 1pf+0w
> error: command   /home/d.holec/codes/WIEN2k_11.1/mixer mixer.def   failed
>
>>   stop error
>
> mixer.error is not really helpful: "Error in MIXER"
>
> Perhaps some hint is in the case.outputm file:
> ...
>  JATOM =  11   J =  2
>   ESX  =  -5.7200202706E+02 OCC =   2.0000000000E+00  2.0000000000E+00
>    ESUM,EKIN =  -94314.3061676110083 0.000000000000000000E+00
>  JATOM =  11   J =  3
>   ESX  =  -4.8320954414E+02 OCC =   2.0000000000E+00  2.0000000000E+00
>    ESUM,EKIN =  -94886.3081946670136 0.000000000000000000E+00
>  JATOM =  11   J =  4
>   ESX  =  -9.5116518730E+02 OCC =   4.0000000000E+00  4.0000000000E+00
>    ESUM,EKIN =  -95369.5177388110169 0.000000000000000000E+00
>  JATOM =  12   J =  1
>   ESX  =  -5.
>
> The struct file contains 12 in-equivalent atoms (6 N, 6 Cr), atom 12
> is the last Cr.
>
> I am not sure whether you need more information to track the problem -
> if so, I am happy to share it, of course.
>
> Perhaps last comment is: I am trying to calculate the N-K energy edge
> onset for various magnetic configurations as a difference between the
> ground state and excited state with core hole (extra electron in
> case.in2 file). Exactly the same settings in non-magnetic case (only
> different initial spin given in instgen_lapw for Cr atom (up vs. nm)
> and scf invoked by run_lapw instead of runsp_lapw) runs without any
> trouble.
>
> Thanks in advance for you help!
> David
> --
> Dr. David Holec
> Dept. of Physical Metallurgy and Materials Testing
> Montanuniversität Leoben
> Franz-Josef-Strasse 18
> A-8700 Leoben
> Austria
> tel. +43-(0)3842-4024211
> fax. +43-(0)3842-4024202
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi