[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180409/63d4b1c7/attachment.html>
More information about the users
mailing list