Unable to run ZG.x

[Shammami]

Hello,
I'm unable to run ZG.x
I encounter the following error when running ZG.x using supercell of 2x2x2 (ph.x was performed with a q-grid of 4x4x2 and scf was calculated with kmesh of 6x6x4). This seems to be a symmetry-related issues, so I tried using different asr's and nosym, but to no avail. I would appreciate any help!
Thank you!

Code: Select all

     Message from routine ZG:
     Z* not found in file k.442.fc, TO-LO splitting at q = 0 will be absent!
          xq=  0.0000  0.0000  0.0000
          xq=  0.0000  0.0000  0.2949

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine find_group (1):
     the group has not identity
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

[mzach]

Hello,

Thank you for posting this question.

Did you try to obtain the phonon dispersion with matdyn.x ? Does the error exists in this case?

You could also send me your input files at marios.zacharias@insa-rennes.fr so I can have a close look.

Best,

Marios Zacharias