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by haidi
Tue Jul 24, 2018 9:35 pm
Forum: tsase
Topic: TSASE with lammps
Replies: 0
Views: 136534

TSASE with lammps

Hi all,
Recently, I try to use TS-ASE to do some NEB work for LiFeSiO4 system, but some bugs occur, would you please help me to fix the problem?
My input file is as follow:

#!/usr/bin/env python
from __future__ import print_function
#from tsase.calculators.vasp_ext import Vasp
from ase.io import ...