[ase-users] question about a error

[Gohar Najari]

hi,
i write this code using ase for calculating potential energy of my target
material, g-CN, but i give the error i metion below:
your help with this code has great value for me cause i have trouble with
my B.Sc.project

the code:
import ase
from ase import Atoms
from ase.io.cif import read_cif
from ase.build import add_adsorbate
from ase.build import add_vacuum
from ase.visualize import view
from ase.build import molecule
from ase.calculators.vasp import Vasp
from ase import io
from ase.io import vasp
import pymatgen
atoms = ase.io.vasp.read_vasp('CONTCAR.vasp')
# view(atoms)
calc = ase.calculators.vasp.Vasp(xc='PBE', prec='Accurate', encut=400, nelm=
100)
atoms.calc = calc
atoms.get_potential_energy()



THE ERROR:
/usr/local/bin/python3.9 /Users/gohar/Desktop/Kosholo Kharabkar/DFT
Calculation/main.py
/bin/sh: mpirun: command not found
Traceback (most recent call last):
  File "/Users/gohar/Desktop/Kosholo Kharabkar/DFT Calculation/main.py",
line 16, in <module>
    atoms.get_potential_energy()
  File
"/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-packages/ase/atoms.py",
line 755, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File
"/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-packages/ase/calculators/abc.py",
line 24, in get_potential_energy
    return self.get_property(name, atoms)
  File
"/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-packages/ase/calculators/calculator.py",
line 538, in get_property
    self.calculate(atoms, [name], system_changes)
  File
"/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-packages/ase/calculators/vasp/vasp.py",
line 342, in calculate
    raise calculator.CalculationFailed(
ase.calculators.calculator.CalculationFailed: vasp in
/Users/gohar/Desktop/Kosholo Kharabkar/DFT Calculation returned an error:
127
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