I am working on a project that requires generating a large dataset of Co3O4 and Fe3O4 structures under various temperatures and pressures using LAMMPS. The structures will be used for training machine learning models. However, I have not been able to find reliable force fields for these two trans...

I am a newbie using VASP, currently I am trying to calculate the formation energy per atom and pre bandgap using dft with VSAP. I wrote script for calculating the bandgap # -*- coding: utf-8 -*- from ase.io import read from ase.calculators.vasp import Vasp from ase.optimize import BFGS import num...

I ran this ph.x file for my structure. However, this response error was displayed observation: I made my scf file with preserved norm pseudopoints, the result was ok tr2_ph=1.0d-14, prefix='Si2CaP3O14', amass(1)=28.08550, amass(2)=40.07800, amass(3)=30.97376, amass(4)=15.99940, outd...