Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

BUG:band plot and how to use amset flow #391

Open
adaile opened this issue Jun 18, 2023 · 0 comments
Open

BUG:band plot and how to use amset flow #391

adaile opened this issue Jun 18, 2023 · 0 comments

Comments

@adaile
Copy link

adaile commented Jun 18, 2023

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:

from atomate2.vasp.flows.amset import VaspAmsetMaker
from jobflow import run_locally
from pymatgen.core import Structure
mgo_str = Structure(
        lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]],
        species=["Mg", "O"],
        coords=[[0, 0, 0], [0.5, 0.5, 0.5]],
 )
amset_mgo = VaspAmsetMaker().make(mgo_str)
run_locally(amset_mgo, create_folders=True)

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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant