Structure
Final Structure
The easiest option is to simply click-and-drag the structure into VESTA!
To view the final structure via Python using ASE:
from ase.visualize import view
Alternatively, from the command-line:
Forces
To view the forces and several other useful properties:
from ase.visualize import view
Alternatively, from the command-line:
Trajectory
To view an optimization trajectory using ASE:
from ase.visualize import view
atoms = read("OUTCAR", index=":")
Alternatively, from the command-line:
Charge Density
Click-and-drag the CHGCAR
into VESTA. That's it!
Density of States
Using sumo , run sumo-dosplot
in a folder containing the vasprun.xml
.
Alternatively, in Pymatgen, do the following:
import matplotlib.pyplot as plt
from pymatgen.io.vasp import Vasprun
from pymatgen.electronic_structure.plotter import DosPlotter
vr = Vasprun("vasprun.xml")
dos.densities = dos.get_smeared_densities(0.1)
x = dos.energies - dos.efermi
plt.plot(x, y, color="k")
plt.xlabel("E - Ef (eV)")