Comments (2)
_A follow up_: I found the way to read WFK.nc files using scipy :)
But I am looking forward to see how to do it with abipy!
With regards,
Temok
from scipy.io import netcdf
f = netcdf.netcdf_file('my_nscf_WFK-etsf.nc', 'r')
print f.history
f.variables
f.variables['eigenvalues']
ev = f.variables['eigenvalues']
print ev.units
print ev.shape
print ev[:]
cg = f.variables['reduced_coordinates_of_plane_waves']
print ev[:]
f.close() ```
from abipy.
# Read the WFK file
wfk = abiopen("foo_WFK.nc")
# Plot the band energies.
wfk.plot_ebands()
# Visualize u(r)**2 with vesta.
visu = wfk.visualize_structure_with("vesta")
visu()
# Visualize u(r)**2 with vesta.
visu = wfk.visalize_ur2(spin=0, kpoint=0, band=0, visu="vesta")
visu()
# Get a wavefunction.
wave = wfk.get_wave(spin=0, kpoint=[0,0,0], band=0)
The wave object provides methods to access the Fourier components, to
perform FFTs u(g) --> u(g) and to compute matrix elements in G-space and R-space
See the code in abipy/waves and the corresponding documentation
from abipy.
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from abipy.