[ERROR] Symmetry error: Inconsistency in symmetry table
Closed this issue · 3 comments
Hi
I want to calculate the temperature-dependent phonon dispersions for the tetragonal RbPbBr3. First, I created a 222 supercell and ran an NVT simulation at 300 K in VASP. Then, using tdep_parse_output vasprun.xml, I extracted the input files (infile.forces, infile.positions, infile.meta and infile.stat) for TDEP. I encountered the following error (as printed in fc2.log) when I used "extract_forceconstants -rc2 1 -s 50 > fc2.log" command:
READ STRUCTURE AND SETUP CUTOFFS
... reading unitcell
... min cutoff: 3.64259
... max cutoff: 6.02706
--> rc2 cutoff: 0.00000
--> rc3 cutoff: -1.00000
--> rc4 cutoff: -1.00000
DETERMINING SYMMETRY OF INTERACTION TENSORS
ERROR
exit code 4: symmetry error
Inconsistency in distance tables.
occurs in file: lo_symmetry_of_interactions_helpers.f90
occurs on line: 97
active rank: 0 out of 1
I have attached the infile.ucposcar, infile.ssposcar and infile.forces for your reference. It is working fine with the given example of Si and hence I am assuming my TDEP installation is okay. Any suggestion will be a great help!
Thank you
Anupriya Nyayban
PDF, IISER Kolkata, INDIA
Hi,
troubleshooting did not help? https://github.com/tdep-developers/tdep?tab=readme-ov-file#troubleshooting
Hi
I have verified the structure of the system to be symmetric and precise as required for TDEP. I switched off the symmetry during the NVT run in VASP, expecting it would not make the error.
I am thankful for any suggestions. I have attached the other files (in file.positions, in file.stat, in file.meta, and INCAR), too.
Thank you
Anupriya Nyayban
infile1.zip
Your infile.ucposcar and infile.ssposcar have different spacegroups according to ase_geometry_info. Please double check and provide accurate input files. More information: https://github.com/tdep-developers/tdep-tutorials/tree/main/00_preparation/refine_symmetry#information-for-symmetric-input