[Wien] troubles with mixer in scf

[David Holec]

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