[Wien] Problem with mixer

[Björn Hülsen]

The error occurred in the 40th iteration.
But this problem appears somewhat randomly. I had several (order of 50) other calculations running for 50 - 70 
  iterations without it.

Thank you for the hint.

Best regards
Bjoern

Laurence Marks wrote:
> 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.
> 

-- 
Björn Hülsen
Fritz-Haber-Institute
Theory Department
Faradayweg 4-6
14195 Berlin

phone:  +49 30 8413-4863
email:  huelsen at fhi-berlin.mpg.de
www:    www.fhi-berlin.mpg.de