[ase-users] abinit and ase

[Roger Mason]

hello,

I'm trying to run this file:
https://gitlab.com/ase/ase/blob/master/ase/test/abinit/abinit_Si.py to
test ASEs abinit interface.

Steps taken:

export ASE_ABINIT_COMMAND="abinit < PREFIX.files > PREFIX.log"
export PP=~/home/rmason/Research/DataFiles/Pseudopotentials/abinit-pseudopotentials-2
export ABINIT_PP_PATH=$PP/LDA_FHI
export ABINIT_PP_PATH=$PP/GGA_FHI:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/LDA_HGH:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/LDA_PAW:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/LDA_TM:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/GGA_FHI:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/GGA_HGHK:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/GGA_PAW:$ABINIT_PP_PATH

Run:

python abinit_Si.py

Result:

Traceback (most recent call last):
  File "abinit_Si.py", line 24, in <module>
    e = bulk.get_potential_energy()
  File "/home/rmason/Software/ASE/ase/ase/atoms.py", line 664, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File "/home/rmason/Software/ASE/ase/ase/calculators/calculator.py", line 505, in get_potential_energy
    energy = self.get_property('energy', atoms)
  File "/home/rmason/Software/ASE/ase/ase/calculators/calculator.py", line 552, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/home/rmason/Software/ASE/ase/ase/calculators/calculator.py", line 704, in calculate
    self.write_input(self.atoms, properties, system_changes)
  File "/home/rmason/Software/ASE/ase/ase/calculators/abinit.py", line 125, in write_input
    self.initialize(atoms)
  File "/home/rmason/Software/ASE/ase/ase/calculators/abinit.py", line 447, in initialize
    raise RuntimeError('No pseudopotential for %s !' % symbol)
RuntimeError: No pseudopotential for Si !

ASE info:
ase --version -> ase-3.18.0b1

OS:
FreeBSD11.2-RELEASE-p8  i386

I appreciate any help.

Thanks,
Roger