Hello, I am trying to write a script that creates many slabs with different thickness and optimise the geometry of them using vasp. When I run the code nothing happens, and even the usual INCAR, POTCAR, and KPOINTS files are not generated. Here is my code:
from ase.build import hcp0001
from ase.calculators.vasp import Vasp
slab = hcp0001('Ru', size=(1, 2, 4), vacuum=15.0, orthogonal=True, periodic=True)
calculator = Vasp(istart=0,
icharg=2,
iniwav=1,
nelm=150,
nelmin=6,
algo='Fast',
ispin =2,
ediff=1e-05,
# magmom=natoms,'*0',
ismear=1,
sigma=0.2,
prec='Accurate',
encut=400,
xc='pbe',
ncore=4,
lwave =False,
lcharg =False,
# lechg =False,
lreal=False,
nedos=1200,
lorbit=11,
ldipol=True,
idipol=3,
ediffg=-0.01,
ibrion=2,
isif=1,
nsw=300,
potim=0.2,
ivdw=12,
kpts=(2,2,1))
slab.calc = calculator
It seems like there is a problem with the hcp0001 function, since if I create a system using Atoms everything works smoothly.