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Q1:
After calculations of MgO band and dos, I want to use the script to plot and save the figs of band and dos. But, the error is following as. I think that the code can not locate and extract the data of band and dos.
None
Traceback (most recent call last):
File "***/atomate2/config/1-mgo/plot.py", line 16, in <module>
dos = CompleteDos.from_dict(result["output"]["vasp_objects"]["dos"])
TypeError: 'NoneType' object is not subscriptable
Q2:
I want to calculate the carrier mobility of doped suppercell, and use the primitive cell of MgO to test amset, the code flow expressed as:
when I submit my job, the error is as following:
Traceback (most recent call last):
File "/software/mongodb4/atomate2/config/3-mgo-amset/mgo_amset
.py", line 9, in
amset_mgo = VaspAmsetMaker().make(mgo_str)
File "/.conda/envs/atomate2/lib/python3.9/site-packages/atomat
e2/vasp/flows/amset.py", line 256, in make
deformation = self.deformation_potential_maker.make(
File "/.conda/envs/atomate2/lib/python3.9/site-packages/atomat
e2/vasp/flows/amset.py", line 109, in make
bulk_kpoints = bulk.output.output.orig_inputs.kpoints
File "/.conda/envs/atomate2/lib/python3.9/site-packages/jobflo
w/core/reference.py", line 237, in getattr
_, subschema = validate_schema_access(self.output_schema, item)
File "***/.conda/envs/atomate2/lib/python3.9/site-packages/jobflo
w/core/reference.py", line 508, in validate_schema_access
raise AttributeError(f"{schema.name} does not have attribute '{item}
'.")
AttributeError: OutputSummary does not have attribute 'orig_inputs'.
So, I want to know how to easily to extract data of band and dos, and how to calculate amset and extract data to plot it. I look forward to your guidance and answers.
The text was updated successfully, but these errors were encountered:
Q1:
After calculations of MgO band and dos, I want to use the script to plot and save the figs of band and dos. But, the error is following as. I think that the code can not locate and extract the data of band and dos.
Q2:
I want to calculate the carrier mobility of doped suppercell, and use the primitive cell of MgO to test amset, the code flow expressed as:
when I submit my job, the error is as following:
Traceback (most recent call last):
File "/software/mongodb4/atomate2/config/3-mgo-amset/mgo_amset
.py", line 9, in
amset_mgo = VaspAmsetMaker().make(mgo_str)
File "/.conda/envs/atomate2/lib/python3.9/site-packages/atomat
e2/vasp/flows/amset.py", line 256, in make
deformation = self.deformation_potential_maker.make(
File "/.conda/envs/atomate2/lib/python3.9/site-packages/atomat
e2/vasp/flows/amset.py", line 109, in make
bulk_kpoints = bulk.output.output.orig_inputs.kpoints
File "/.conda/envs/atomate2/lib/python3.9/site-packages/jobflo
w/core/reference.py", line 237, in getattr
_, subschema = validate_schema_access(self.output_schema, item)
File "***/.conda/envs/atomate2/lib/python3.9/site-packages/jobflo
w/core/reference.py", line 508, in validate_schema_access
raise AttributeError(f"{schema.name} does not have attribute '{item}
'.")
AttributeError: OutputSummary does not have attribute 'orig_inputs'.
So, I want to know how to easily to extract data of band and dos, and how to calculate amset and extract data to plot it. I look forward to your guidance and answers.
The text was updated successfully, but these errors were encountered: