[Wien] troubles with mixer in scf
David Holec
david.holec at unileoben.ac.at
Wed Mar 13 09:32:26 CET 2013
Dear Peter,
diff case.inc old_case.inc gives empty output, so this is probably not
the problem. In any case, it seems to work now, and I am sure that the
problem was most likely a human mistake introduced by my.
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 13 March 2013 09:12, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> It looks like an error in some input file and most likely it is the source
> of the segmentation fault occuring later.
> Best would be if you find the line number, where the READ-problem occurs.
> (compiled with -traceback and ifort, not aix !)
>
> Since you mentioned core-holes: maybe case.inc got wrong when you introduced
> the hole ???
>
> Anyway, it seems to work now.
>
> PS: The knowledge of spin-polarization in w2web does not depend on the
> directory, but the "Session" of w2web. So deleting all files in a directory,
> but "reusing" the old project in w2web does not change the settings of w2web
> (but you can modify this manually in the "Session management" section. But
> in any case, -up is ignored for nn, sgroup,...
>
>
>
> On 03/13/2013 08:56 AM, David Holec wrote:
>>
>> 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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
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>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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