eigSileSiesta¶
-
class
sisl.io.siesta.
eigSileSiesta
(filename, mode='r', comment=None, *args, **kwargs)[source]¶ 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 *.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.
Attributes
File of the current Sile
File of the current Sile
Methods
__init__
(self, filename[, mode, comment])Initialize self.
dir_file
(self[, filename])File of the current Sile
exist
(self)Query whether the file exists
read
(self, \*args, \*\*kwargs)Generic read method which should be overloaded in child-classes
read_data
(self)Read eigenvalues, as calculated and written by Siesta
write
(self, \*args, \*\*kwargs)Generic write method which should be overloaded in child-classes
-
property
base_file
¶ File of the current Sile
-
dir_file
(self, filename=None)¶ File of the current Sile
-
exist
(self)¶ Query whether the file exists
-
property
file
¶ File of the current Sile
-
read
(self, *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
(self)[source]¶ Read eigenvalues, as calculated and written by Siesta
- Returns
- numpy.ndarrayall eigenvalues, shifted to \(E_F = 0\), shape
(ns, nk, no)
where
ns
number of spin-components,nk
number of k-points andno
number of orbitals.
- numpy.ndarrayall eigenvalues, shifted to \(E_F = 0\), shape
-
write
(self, *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.
-
property