Dear Alex,
I encountered an error that “raise ValueError(f"Expected {n_expected} points but found {n_mapped}” in amset deform read module, the detail of this error as follows:
(Amsetpy38) [chengsb@login10 deform]$ srun -c 1 -p fat amset deform read -b 36:46 def-00 def-01 def-02 def-03 def-04 def-05 def-06 def-07 def-08 def-09 > run.log
srun: job 9054222 queued and waiting for resources
srun: job 9054222 has been allocated resources
Traceback (most recent call last):
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/bin/amset”, line 8, in
sys.exit(cli())
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/lib/python3.8/site-packages/click/core.py”, line 1130, in call
return self.main(*args, **kwargs)
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/lib/python3.8/site-packages/click/core.py”, line 1055, in main
rv = self.invoke(ctx)
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/lib/python3.8/site-packages/click/core.py”, line 1657, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/lib/python3.8/site-packages/click/core.py”, line 1657, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/lib/python3.8/site-packages/click/core.py”, line 1404, in invoke
return ctx.invoke(self.callback, **ctx.params)
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/lib/python3.8/site-packages/click/core.py”, line 760, in invoke
return __callback(*args, **kwargs)
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/lib/python3.8/site-packages/amset/tools/deformation.py”, line 177, in read
lattice_match = reciprocal_lattice_match(
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/lib/python3.8/site-packages/amset/electronic_structure/symmetry.py”, line 270, in reciprocal_lattice_match
kpoints = expand_kpoints(
File “/public/home/chengsb/soft/anaconda3/envs/Amsetpy38/lib/python3.8/site-packages/amset/electronic_structure/symmetry.py”, line 157, in expand_kpoints
raise ValueError(f"Expected {n_expected} points but found {n_mapped}")
ValueError: Expected 4968 points but found 4416
srun: error: c05r3n05: task 0: Exited with exit code 1
srun: Terminating job step 9054222.0
I have double cheked the calculation of all the deformed POSCARs, there is no problem.
I wondering that how can I fix the error and get the deformation potential in my calculations?
Thanks,
Dongyang