Hello team developers,
I am facing this error when I execute the command “amset deform read undeformed def-1 def-2 … …” to create the deformation-h5 file. Please help me with this.
Reading bulk (undeformed) calculation
Traceback (most recent call last):
File “/data/home/sa21/miniconda3/bin/amset”, line 8, in
sys.exit(cli())
^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/click/core.py”, line 1157, in call
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/click/core.py”, line 1078, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/click/core.py”, line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/click/core.py”, line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/click/core.py”, line 1434, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/click/core.py”, line 783, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/amset/tools/deformation.py”, line 156, in read
bulk_calculation = parse_calculation(bulk_folder, zero_weighted_kpoints=zwk_mode)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/amset/deformation/io.py”, line 61, in parse_calculation
reference_level = get_reference_energy(bs, out)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/amset/deformation/io.py”, line 90, in get_reference_energy
eigen = outcar.read_core_state_eigen()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/data/home/sa21/miniconda3/lib/python3.11/site-packages/pymatgen/io/vasp/outputs.py”, line 3242, in read_core_state_eigen
cl[iat][data[i]].append(float(data[i + 1]))
^^^^^^^^^^^^^^^^^^
ValueError: could not convert string to float: ‘1s-116059.0096’
Best,
Safdar