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Error after the static run

Open sjtuzhanglei opened this issue 2 years ago • 2 comments

++ 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/

sjtuzhanglei avatar Nov 10 '23 14:11 sjtuzhanglei

Is it because my POSCAR is in selective dynamics mode?

sjtuzhanglei avatar Nov 10 '23 15:11 sjtuzhanglei

I manually changed those artificial _mobile/_fixed atomic species to T T T/F F F.

sjtuzhanglei avatar Nov 10 '23 15:11 sjtuzhanglei