[Wien] troubles with mixer in scf

[David Holec]

Dear Laurence,

Many thanks for your prompt response. To your seggestions:

--> cat *.error:
Error in MIXER
Error in MIXER

--> mixer mixer.def:
1525-097 A READ statement using decimal base input found the invalid
digit '.' in the input file.  The program will recover by assuming a
zero in its place.
Segmentation fault (core dumped)

--> deleting *broyd* files didn't help.

But, I have started the calculation from fresh (used only the struct
file, deleted everything else in the directory), and after
initialisation everything seems to be running fine now. I have no idea
where and when I did something wrong, but apparently it was again the
human factor.

Hmm, just checking the difference between the \:log file from
yesterday and today, I realise that yesterday all initialisation
routines (nn, sgroup, etc.) were invoked with -up switch. I have no
idea why (I used w2web in a fresh directory both yesterday and today).
Could thins be the trouble maker?

Thanks for your 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


On 12 March 2013 18:37, Laurence Marks <L-marks at northwestern.edu> wrote:
> 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
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