Linking ASE with VASP

Hello all!
I am facing following error while linking ASE with VASP:

“/bin/sh: /opt/software/easybuild/2020/avx2/MPI/intel2020/openmpi4/: Is a directory
Traceback (most recent call last):
File “/scratch/meghaa/test/”, line 16, in
File “/cvmfs/”, line 658, in get_magnetic_moment
return self._calc.get_magnetic_moment(self)
File “/cvmfs/”, line 41, in get_magnetic_moment
return self.get_property(‘magmom’, atoms)
File “/cvmfs/”, line 737, in get_property
self.calculate(atoms, [name], system_changes)
File “/cvmfs/”, line 325, in calculate
raise calculator.CalculationFailed(
ase.calculators.calculator.CalculationFailed: vasp in . returned an error: 126”

Any help would be greatly appreciated.

“/bin/sh: /opt/software/easybuild/2020/avx2/MPI/intel2020/openmpi4/: Is a directory

suggests that you tried to call the openmpi directory rather than the mpirun/mpiexec binary. Probably something is wrong with your command=... or ASE_VASP_COMMAND. How have you configured things?