sisl.io.siesta.eigSileSiesta
- class sisl.io.siesta.eigSileSiesta(filename, mode='r', comment=None, *args, **kwargs)
Bases:
sisl.io.siesta.SileSiesta
Eigenvalues as calculated in the SCF loop, easy plots using sdata
The .EIG file from Siesta contains the eigenvalues for k-points used during the SCF. Using the command-line utility sdata one may plot the eigenvalue spectrum to visualize the spread of eigenvalues.
sdata siesta.EIG --plot # or to save to png file sdata siesta.EIG --plot eig_spread.png
One may also plot the DOS using the eigenvalues and the k-point weights:
sdata siesta.EIG --dos # or to save to png file sdata siesta.EIG --dos dos.png
This will default to plot the DOS using these parameters: dE = 5 meV, kT = 300 K (25 meV), Gaussian distribution and in the full energy-range of the eigenvalue spectrum. By default the k-point weights will be read in the
siesta.KP
file, however if the file does not exist one may use the option--kp-file FILE
to read in the weights fromFILE
.To limit the shown energy region, simply use:
sdata siesta.EIG -E -10:10 --dos
to reduce to the -10 eV to 10 eV energy range.
One may optionally choose the temperature smearing and the used distribution function:
sdata siesta.EIG -E -10:10 --dos 0.01 0.1 lorentzian
which will calculate the DOS in steps of 10 meV, the temperature smearing is 0.1 eV and the used distribution is a Lorentzian.
Methods
dir_file
([filename, filename_base])File of the current Sile
read
(*args, **kwargs)Generic read method which should be overloaded in child-classes
Read eigenvalues, as calculated and written by Siesta
Query the Fermi-level contained in the file
write
(*args, **kwargs)Generic write method which should be overloaded in child-classes
File of the current Sile
File of the current Sile
- __init__(filename, mode='r', comment=None, *args, **kwargs)
- property base_file
File of the current Sile
- dir_file(filename=None, filename_base='')
File of the current Sile
- property file
File of the current Sile
- read(*args, **kwargs)
Generic read method which should be overloaded in child-classes
- Parameters
kwargs – keyword arguments will try and search for the attribute
read_<>
and call it with the remaining**kwargs
as arguments.
- read_data()[source]
Read eigenvalues, as calculated and written by Siesta
- Returns
numpy.ndarray – where
ns
number of spin-components,nk
number of k-points andnb
number of bands.- Return type
all eigenvalues, shifted to \(E_F = 0\), shape
(ns, nk, nb)
- read_fermi_level()[source]
Query the Fermi-level contained in the file
- Returns
Ef
- Return type
fermi-level of the system
- write(*args, **kwargs)
Generic write method which should be overloaded in child-classes
- Parameters
**kwargs – keyword arguments will try and search for the attribute write_ and call it with the remaining
**kwargs
as arguments.