Unable to run ZG.x
Posted: Tue Mar 05, 2024 8:32 am
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!
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 ...