[Wien] Mixer error 'input statement requires too much data...'

[Peter Blaha]

This comes due to some recent changes I've made, when trying to mix only 
the "non-zero" Fouriercoefficients. This modification is not save in all 
cases as the number of FK may change and then the old broyden files 
cannot be read properly.

I have a fix, but I'm not sure I like it too much. As soon as there is
a stable fix, I'll put it on the web.

At the moment you have to remove the broyden files and restart. In my 
experience the problem disappears quickly.


John Bevington schrieb:
> I tried rm *bro* to remove the history files but I still get the same 
> error.  Then I tried to run the TiO2 example again and it worked.  Any 
> other suggestions?
> 
> -Thanks
> John Bevington
> 
>  > Date: Tue, 14 Apr 2009 19:36:39 -0500
>  > From: L-marks at northwestern.edu
>  > To: wien at zeus.theochem.tuwien.ac.at
>  > Subject: Re: [Wien] Mixer error 'input statement requires too much 
> data...'
>  >
>  > Do rm *bro*, you almost certainly have a corrupt set of history files.
>  >
>  > 2009/4/14 John Bevington <jbev85 at hotmail.com>:
>  > > Dear Wien2k users,
>  > >
>  > > I am trying to calculate EFG's for Al2Eu but I get the following 
> fortran
>  > > error in STDOUT when I run SCF:
>  > >
>  > > LAPW0 END
>  > > LAPW1 END
>  > > LAPW2 END
>  > > CORE END
>  > > forrtl: severe (67): input statement requires too much data, unit 
> 32, file
>  > > /home/wien/lapw/Al2Eu/Al2Eu.broyd2001
>  > > Image PC Routine Line Source
>  > > mixer 0000000000BDDDB6 Unknown Unknown Unknown
>  > > mixer 0000000000BDCFB6 Unknown Unknown Unknown
>  > > mixer 0000000000B98176 Unknown Unknown Unknown
>  > > mixer 0000000000B5890B Unknown Unknown Unknown
>  > > mixer 0000000000B581E8 Unknown Unknown Unknown
>  > > mixer 0000000000B78377 Unknown Unknown Unknown
>  > > mixer 0000000000B765CD Unknown Unknown Unknown
>  > > mixer 0000000000432B4D qmix7_ 230 qmix7.F
>  > > mixer 0000000000422E90 Unknown Unknown Unknown
>  > > mixer 0000000000410742 Unknown Unknown Unknown
>  > > libc.so.6 000000387201E074 Unknown Unknown Unknown
>  > > mixer 0000000000410669 Unknown Unknown Unknown
>  > >
>  > >> stop error
>  > >
>  > > And the DAYFILE reads:
>  > >
>  > > Calculating Al2Eu in /home/wien/lapw/Al2Eu
>  > > on wien2k.physics.wsu.edu with PID 11157
>  > >
>  > > start (Tue Apr 14 16:29:27 EDT 2009) with lapw0 (40/99 to go)
>  > >
>  > > cycle 1 (Tue Apr 14 16:29:27 EDT 2009) (40/99 to go)
>  > >
>  > >> lapw0 (16:29:27) 56.187u 1.978s 0:58.18 99.9% 0+0k 0+47688io 0pf+0w
>  > >> lapw1 -c (16:30:26) 414.005u 19.693s 1:29.11 486.6% 0+0k 0+380032io
>  > >> 0pf+0w
>  > >> lapw2 -c (16:31:55) 527.872u 36.044s 1:37.02 581.2% 0+0k 0+57408io
>  > >> 0pf+0w
>  > >> lcore (16:33:32) 0.442u 0.165s 0:00.60 100.0% 0+0k 0+12064io 0pf+0w
>  > >> mixer (16:33:33) 1.048u 0.101s 0:01.25 91.2% 0+0k 14952+88io 0pf+0w
>  > > error: command /home/wien/wien2k/mixer mixer.def failed
>  > >
>  > >> stop error
>  > >
>  > > I used Intel Fortran Compiler (64 bit) version 10.1.015 and Intel MKL
>  > > version 10.0.3.020 to compile wien2k_v9.1
>  > > on Fedora 8. I ran siteconfig_lapw with the following options/flags:
>  > >
>  > > Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>  > > -traceback
>  > > Linker Flags: $(FOPT) -L/opt/intel/mkl/10.0.3.020/lib/em64t
>  > > -i-static
>  > > Preprocessor flags '-DParallel'
>  > > R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_core -lmkl_em64t -lguide
>  > > -pthread
>  > >
>  > > I can't figure out if it's a program/compiler bug or if I 
> initialized the
>  > > calculation incorrectly.
>  > > Any suggestions/comments would be greatly appreciated.
>  > >
>  > > Thanks,
>  > >
>  > > John Bevington
>  > >
>  > > ________________________________
>  > > Windows Live™: Keep your life in sync. Check it out.
>  > > _______________________________________________
>  > > Wien mailing list
>  > > Wien at zeus.theochem.tuwien.ac.at
>  > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  > >
>  > >
>  >
>  >
>  >
>  > --
>  > 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
>  > Chair, Commission on Electron Crystallography of IUCR
>  > www.numis.northwestern.edu/
>  > Electron crystallography is the branch of science that uses electron
>  > scattering to study the structure of matter.
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> ------------------------------------------------------------------------
> Rediscover Hotmail®: Get e-mail storage that grows with you. Check it 
> out. 
> <http://windowslive.com/RediscoverHotmail?ocid=TXT_TAGLM_WL_HM_Rediscover_Storage2_042009>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien