[Pw_forum] wrong total_weight error with matdyn

[Thomas Gruber]

Dear all,

I have done a phonon calculation for a huge system and got finally the 
dynamical matrix.

&inputph
     tr2_ph=1.0d-13,
     prefix='Li12Si7.0.0.1',
     recover=.true.
     ldisp=.true.,
     nq1=1,nq2=1,nq3=1,
     amass(1)=28.086,
     amass(2)=6.914,
     outdir='./'
     fildyn='Li12Si7.0.0.1.full.dyn',
/

  To exploit the acoustic sum rule I run q2r.x

&input
     fildyn='Li12Si7.0.0.1.full.dyn',
     zasr='crystal',
     flfrc='q2r.fc'
/

and finally matdyn.x

&input
     asr='crystal',
     amass(1)=28.086,
     amass(2)=6.914,
     flfrc='q2r.fc',
     flfrq='matdyn.freq.phdos'
     nk1=1,nk2=1,nk3=1
/

But I get the error message with matdyn.x:
Norm of the difference between old and new force-constants:   
7.87014401166549149025
   0.833333333333333

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from frc_blk : error #         1
      wrong total_weight
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

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

My system is orthorhombic and the beginning of my *.dyn file is:
   2  152  0  1.8897261  0.0000000  0.0000000  0.0000000  0.0000000  
0.0000000
cubic
       8.342943957    0.000000000    0.000000000
       0.000000000   19.224088437    0.000000000
       0.000000000    0.000000000   14.029483693
            1  'Si  '    25598.8229845270
            2  'Li  '    6301.72549010253
and the only strange thing I found is that it is identified as cubic. 
Another orthorhombic system from me (which worked) is identified as 
hexagonal. But when I change cubic to hexagonal in q2r.fc, then matdyn.x 
encounter the same problem. Can someone give me a hint how to calculate 
my phonon frequencies with acoustic sum rule?

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