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by haidi
Tue Jul 24, 2018 9:35 pm
Forum: tsase
Topic: TSASE with lammps
Replies: 0
Views: 26377

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 rea...