++ status: complete next task: None
mv run.final
Complete VASP job: /pscratch/sd/v/voz5005/RuO2/casm/211/srun64/casm/training_data/SCEL1_1_1_1_0_0_0/1/calctype.default/run.final
rm:
gzip:
Traceback (most recent call last):
File "", line 1, in
File "/global/homes/v/voz5005/.conda/envs/casm/lib/python3.9/site-packages/casm/vaspwrapper/relax.py", line 122, in run
super(Relax, self).run()
File "/global/homes/v/voz5005/.conda/envs/casm/lib/python3.9/site-packages/casm/vaspwrapper/vasp_calculator_base.py", line 589, in run
self.finalize(config_data)
File "/global/homes/v/voz5005/.conda/envs/casm/lib/python3.9/site-packages/casm/vaspwrapper/relax.py", line 136, in finalize
super(Relax, self).finalize(config_data)
File "/global/homes/v/voz5005/.conda/envs/casm/lib/python3.9/site-packages/casm/vaspwrapper/vasp_calculator_base.py", line 657, in finalize
output = self.properties(vaspdir, structurefile, speciesfile)
File "/global/homes/v/voz5005/.conda/envs/casm/lib/python3.9/site-packages/casm/vaspwrapper/relax.py", line 141, in properties
output = super(Relax, self).properties(calcdir, super_poscarfile,
File "/global/homes/v/voz5005/.conda/envs/casm/lib/python3.9/site-packages/casm/vaspwrapper/vasp_calculator_base.py", line 686, in properties
unsort_dict = initial_structure.unsort_dict()
File "/global/homes/v/voz5005/.conda/envs/casm/lib/python3.9/site-packages/casm/vasp/io/poscar.py", line 259, in unsort_dict
basis_dict[atom] += range(start, end)
TypeError: unsupported operand type(s) for +=: 'range' and 'range'
/pscratch/sd/v/voz5005/RuO2/casm/211/srun64/casm/training_data/SCEL1_1_1_1_0_0_0/1/calctype.default/run.0/
Is it because my POSCAR is in selective dynamics mode?
I manually changed those artificial _mobile/_fixed atomic species to T T T/F F F.