[QE-users] Error in routine frc_blk (1): wrong total_weight

方子明 201721140025 at mail.bnu.edu.cn
Mon Apr 9 17:32:46 CEST 2018


Dear expert,
I am trying to calculate the phonons for NaFeAs and I used
2*2*2 q points. And 5*5*3 k points in the scf calculations.
After calculating the force constants from q2r.x, when I run matdyn.x i get
the following error

     Error in routine frc_blk (1):      wrong total_weight





This is my matdyn.in file.



 &input
    asr='crystal'
    flfrc='nafeas.222.fc.xml', flfrq='nafeas.freq', q_in_band_form=.true.,
 /
 2
gG   100
Z 1







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