I'm not sure if I'm doing everything right, but when I ran the 'total energy' example from the tutorial, it gave me the following error message:
STOP 400
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/gpfs/home/de3013/.local/lib/python3.8/site-packages/rescupy/totalenergy.py", line 267, in solve
output = solve_generic(self, "scf", input, output)
File "/gpfs/home/de3013/.local/lib/python3.8/site-packages/rescupy/io/calculators.py", line 67, in solve_generic
ret.check_returncode()
File "/gpfs/apps/python/3.8.8.vanilla/lib/python3.8/subprocess.py", line 448, in check_returncode
raise CalledProcessError(self.returncode, self.args, self.stdout,
subprocess.CalledProcessError: Command '['/gpfs/groups/gc029/rescu+/opt/bin/rescuplus_scf', '-i', 'nano_scf_in.json']' returned non-zero exit status 144.
These messages came after the command '>>> calc.solve()'
What went wrong?