[ase-users] abinit and ase

[Jens Jørgen Mortensen]

On 5/1/19 3:33 PM, Roger Mason via ase-users wrote:
> 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.


When I run the example, it picks up this file:


     ... /abinit-pseudopotentials-2/LDA_FHI/14-Si.LDA.fhi


Does that file exist in your PP folder?  What version of Python do you use?


Jens Jørgen


>
> Thanks,
> Roger
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