Dear all,
I am having some trouble with polarization calculation using atomate. The workflow starts and then gets fizzled after a single static calculation for polar and non-polar structures. Both the structures are already relaxed and have non-zero band gap. I have previously computed polarization manually for this structure.
2019-04-23 17:09:15,600 INFO atomate.vasp.firetasks.glue_tasks The gap is: 2.0357999999999996. Min gap: 0.01. Max gap: None
2019-04-23 17:15:23,349 INFO atomate.vasp.firetasks.glue_tasks The gap is: 1.9252000000000002. Min gap: 0.01. Max gap: None
I get the following error:
Traceback (most recent call last):
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/fireworks/core/rocket.py”, line 262, in run
m_action = t.run_task(my_spec)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/atomate/vasp/firetasks/glue_tasks.py”, line 93, in run_task
self.copy_files()
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/atomate/vasp/firetasks/glue_tasks.py”, line 132, in copy_files
file_content = f.read()
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/codecs.py”, line 322, in decode
(result, consumed) = self._buffer_decode(data, self.errors, final)
UnicodeDecodeError: ‘utf-8’ codec can’t decode byte 0xf6 in position 6: invalid start byte
Traceback (most recent call last):
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/fireworks/core/rocket.py”, line 262, in run
m_action = t.run_task(my_spec)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/atomate/vasp/firetasks/glue_tasks.py”, line 93, in run_task
self.copy_files()
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/atomate/vasp/firetasks/glue_tasks.py”, line 132, in copy_files
file_content = f.read()
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/codecs.py”, line 322, in decode
(result, consumed) = self._buffer_decode(data, self.errors, final)
UnicodeDecodeError: ‘utf-8’ codec can’t decode byte 0xab in position 5: invalid start byte
My input is as shown below:
from atomate.vasp.workflows.base.ferroelectric import get_wf_ferroelectric
polar = Structure.from_file(‘POLAR.vasp’)
nonpolar = Structure.from_file(‘NONPOLAR.vasp’)
wf = get_wf_ferroelectric(polar_structure=polar, nonpolar_structure=nonpolar, vasp_cmd=“vasp_std”, db_file=None,vasp_input_set_polar=“MPStaticSet”, vasp_input_set_nonpolar=“MPStaticSet”,relax=False, vasp_relax_input_set_polar=None, vasp_relax_input_set_nonpolar=None, nimages=5, hse=False, add_analysis_task=False, wfid=None,tags=None)
lpad = LaunchPad.auto_load()
lpad.add_wf(wf)
Thanks,
Bishal