[ase-users] VASP in ASE

[Jon Bergmann Maronsson]

Hi

I am starting to try VASP within ASE.
I ran into a problem with pseudopotentials for Sr. The one I need is
labeled Sr_sv and there is none labeled only Sr. I always get an error
message saying the PP cannot be found.
Is there a way to either:

1) load my own POTCAR file and skip the automatic generation?
(read_potcar() doesn't seem to do the trick)
2) tell ASE to load the Sr_sv file?

best regards
Jon Bergmann

PS: The error

  1 Traceback (most recent call last):
  2   File "run.py", line 33, in ?
  3     qn.run(fmax = 0.001)
  4   File "/home/camp/jber/opt/ase.current/ase/dimer.py", line 1015, in run
  5     f = self.atoms.get_forces()
  6   File "/home/camp/jber/opt/ase.current/ase/dimer.py", line 645,
in get_forces
  7     self.calculate_real_forces_and_energies(**kwargs)
  8   File "/home/camp/jber/opt/ase.current/ase/dimer.py", line 631,
in calculate_real_forces_and_energies
  9     self.forces0 = self.atoms.get_forces(**kwargs)
 10   File "/home/camp/jber/opt/ase.current/ase/atoms.py", line 558,
in get_forces
 11     forces = self._calc.get_forces(self)
 12   File "/home/camp/jber/opt/ase.current/ase/calculators/vasp.py",
line 531, in get_forces
 13     self.update(atoms)
 14   File "/home/camp/jber/opt/ase.current/ase/calculators/vasp.py",
line 252, in update
 15     self.calculate(atoms)
 16   File "/home/camp/jber/opt/ase.current/ase/calculators/vasp.py",
line 379, in calculate
 17     self.initialize(atoms)
 18   File "/home/camp/jber/opt/ase.current/ase/calculators/vasp.py",
line 365, in initialize
 19     raise RuntimeError('No pseudopotential for %s!' % symbol)
 20 RuntimeError: No pseudopotential for Sr!