[Wien] Problem with mixer

[Laurence Marks]

On 10/22/07, Björn Hülsen <huelsen at fhi-berlin.mpg.de> wrote:
> Dear L .Marks,
>
> thanks for the code.
> But, as I wrote in my first email, I used the default input for the mixer with a history setting of 8.
>
> MSEC1  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.40            mixing FACTOR for BROYD/PRATT scheme
> 1.00  1.00      PW and CLM-scaling factors
> 9999  8         idum, HISTORY
>
> Best regards
> Bjoern
>
I missed that. Did it occur at the 20th iteration, or perhaps the
40th? If it did I think I know what it is. Unfortunately I cannot
currently reach my cluster to check. As a patch you can remove the
history files (rm *bro*) and run with the option "-r 99999". There is
an obsolete option in the runXX_lapw to reset the mixing after some
number of iterations which should not be there (with the new mixer)
and might be causing problems.

-- 
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