[Wien] Problem with mixer

[Laurence Marks]

There is a small bug in one of the mixer files if you ask for 15 or
more limited memory steps which is fixed in the attached file (which
also has a couple of very minor improvements). This only occurs if you
ask for a large number, and there is NO EVIDENCE that this is good. I
strongly recommend that you don't use more than the recommended 6-10,
perhaps 8 as a default.

On 10/22/07, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
> >But twice I encountered a problem with the mixer which aborted the SCF cycle with the following error message:
> >
> >
> I can offer no solution, just want to tell that when reading your
> description I realized I have met the same problem a few times during
> the past weeks. Similarly to you, I ignored it, blaming the notoriously
> unstable file system of that computer. Just restarting was indeed possible.
>
> Stefaan
>
>
> >forrtl: severe (24): end-of-file during read, unit 32, file /scr/thlc999/huelsen/cms/37_afm_tet/37_afm_tet.broyd2001
> >
> >The requested file and some other *broyd* were empty:
> >
> >  > ll *broyd*
> >-rw-r--r--    1 huelsen  th             24 Oct 20 02:17 37_afm_tet.broyd1
> >-rw-r--r--    1 huelsen  th              0 Oct 19 23:04 37_afm_tet.broyd2
> >-rw-r--r--    1 huelsen  th              0 Oct 20 01:43 37_afm_tet.broyd2001
> >-rw-r--r--    1 huelsen  th              0 Oct 20 01:55 37_afm_tet.broyd2002
> >-rw-r--r--    1 huelsen  th              0 Oct 20 02:06 37_afm_tet.broyd2003
> >-rw-r--r--    1 huelsen  th              0 Oct 20 02:17 37_afm_tet.broyd2004
> >-rw-r--r--    1 huelsen  th           3.5M Oct 19 23:50 37_afm_tet.broyd2005
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 00:01 37_afm_tet.broyd2006
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 00:13 37_afm_tet.broyd2007
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 00:24 37_afm_tet.broyd2008
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 00:35 37_afm_tet.broyd2009
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 00:47 37_afm_tet.broyd2010
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 00:58 37_afm_tet.broyd2011
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 01:10 37_afm_tet.broyd2012
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 01:21 37_afm_tet.broyd2013
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 01:32 37_afm_tet.broyd2014
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 01:43 37_afm_tet.broyd2015
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 01:55 37_afm_tet.broyd2016
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 02:06 37_afm_tet.broyd2017
> >-rw-r--r--    1 huelsen  th           3.5M Oct 20 02:17 37_afm_tet.broyd2018
> >-rw-r--r--    1 huelsen  th           3.5M Oct 19 22:42 37_afm_tet.broyd2019
> >-rw-r--r--    1 huelsen  th           3.5M Oct 19 22:53 37_afm_tet.broyd2020
> >
> >The first time this error occurred we had some troubles with the filesystem. So I ignored it and restarted the calculation that afterwards converged successfully.
> >But the second time the error occurred during another calculation on a different compute cluster that runs fine. Other calculations run smoothly on it.
> >So this might be a problem stemming from Wien2k. In both cases I used the default settings in case.inm.
> >Do you have any idea what might cause this problem?
> >
> >Best regards
> >Bjoern
> >
> >
> >
>
>
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>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED
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