[Pw_forum] wrong total_weight error with matdyn

Thomas Gruber thomas.gruber at physik.tu-freiberg.de
Wed Sep 12 15:33:24 CEST 2012

>> I looked in the PW_forum and found two threads, but they had no solutions:
>> http://www.democritos.it/pipermail/pw_forum/2008-November/010604.html
>> http://www.democritos.it/pipermail/pw_forum/2011-March/019851.html
> but there is a hint:
> "try to increase the VERY VERY SAFE RANGE to 3 times nr1,nr2,nr3"
> (search for it in file matdyn.f90)
I already found this line before, but I found it somehow strange to 
"exclude" the weight test. I thought the weight should be correct, when 
calculating the frequencies.
>> Can someone give me a hint how to calculate my phonon
>> frequencies with acoustic sum rule?
> just heard a suggestion: since you have just one phonon
> wave-vector, you can use dynmat.x instead of q2r.x+matdyn.x
I tried dynmat.x and it worked, thank you very much.

Best regards,


Thomas Gruber
Institut für Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
Tel: +49 (0)3731 392006
Email: thomas.gruber at physik.tu-freiberg.de

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