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When I did an optimization task, I got the wrong CONTCAR and XDATCAR files.
The CONTCAR is the same as the POSCAR.
The configuration output in every ion cycle is the same as the POSCAR.
My vasp version is 6.3.0 and my execution script is below:
import numpy as np
import os
import shutil
import tempfile
from ase.atoms import Atoms
from ase.optimize import BFGS
from ase.optimize import FIRE
from ase.io import read
from vasp_interactive import VaspInteractive
def run_with_vasp_interactive(atoms):
print("Running relaxation using VaspInteractive")
calc = VaspInteractive(
encut=400,
ispin=2,
ismear=0,
xc="pbe",
kpts=(1, 1, 1),
lorbit = 11,
directory='./',
ncore = 2,
parse_vaspout=True,
)
# Use the provided atoms object for the calculation
with calc:
atoms.calc = calc
dyn = BFGS(atoms)
dyn.run(fmax=0.05)
n_ion, n_elec = calc.read_all_iterations()
print(f"Relaxation by VaspInteractive in {n_ion - 1} steps")
print(f"Electronic scf steps per ionic cycle: {n_elec[:-1]}")
# Example usage:
if __name__ == "__main__":
# Here you would load your structure from a file or other source
# For example, using ASE's read function:
# atoms = ase.io.read('path_to_structure_file.xyz')
# run_with_vasp_interactive(atoms)
# For demonstration, we'll still create an H2 molecule
atoms = read('POSCAR')
run_with_vasp_interactive(atoms)
I think it is a bug, could developers fix this?
The text was updated successfully, but these errors were encountered:
When I did an optimization task, I got the wrong CONTCAR and XDATCAR files.
The CONTCAR is the same as the POSCAR.
The configuration output in every ion cycle is the same as the POSCAR.
My vasp version is 6.3.0 and my execution script is below:
I think it is a bug, could developers fix this?
The text was updated successfully, but these errors were encountered: