[QE-users] error executing matdyn.x

[Lorenzo Paulatto]

If neither of the suggestions in the link helped, the last resort is to 
increase the value of the parameter nx in PW/src/wsweight.f90

In extremely rare cacse the default nx=2 may not be enough to find the 
correct Wigner-Seitz cell (the Brillouin zone actually, in this case) 
try to set nx=3 like this:
   parameter (eps=1.0d-6,nx=3)

and recompile phonon

hth

p.s. if you send us the set of dynamical matrix we can have a proper 
look instead of guessing


On 03/21/2018 09:16 PM, Hari Paudyal wrote:
> Dear PWSCF users/experts,
> 
> While calculating phonon for few different pressures (for instance, 26 
> GPa, 28 GPa, 30 GPa, 32GPa ) of my system, first I performed q2r.x 
> calculation and it successfully read force constant from the file. After 
> that when I was performing matdyn.x calculation, I found the following 
> error only for 30 GPa Pressure. When I did the same calculations for 
> other different pressures mentioned above, everything works well.
> I also tried some possible solutions from this link 
> http://qe-forge.org/pipermail/pw_forum/2012-August/099250.html 
> <http://qe-forge.org/pipermail/pw_forum/2012-August/099250.html>, but I 
> still found the same problem. Could you please help me to understand 
> what's the problem?
> 
> Thank you.
> Hari Paudyal
> SUNY Binghamton, USA.
> 
> 
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-- 
Lorenzo Paulatto - Paris