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 from FILE.

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

__dict__
__doc__
__module__
__weakref__	list of weak references to the object (if defined)
_write_default
_write_default_only
base_file	File of the current Sile
file	File of the current Sile

Methods

_ArgumentParser_args_single()	Default arguments for the Sile
__delattr__	Implement delattr(self, name).
__dir__	Default dir() implementation.
__enter__()	Opens the output file and returns it self
__eq__	Return self==value.
__exit__(type, value, traceback)
__format__	Default object formatter.
__ge__	Return self>=value.
__getattr__(name)	Override to check the handle
__getattribute__	Return getattr(self, name).
__gt__	Return self>value.
__hash__	Return hash(self).
__init__(filename[, mode, comment])	Initialize self.
__init_subclass__	This method is called when a class is subclassed.
__iter__()	Iterator for file
__le__	Return self<=value.
__lt__	Return self<value.
__ne__	Return self!=value.
__new__	Create and return a new object.
__reduce__	Helper for pickle.
__reduce_ex__	Helper for pickle.
__repr__	Return repr(self).
__setattr__	Implement setattr(self, name, value).
__sizeof__	Size of object in memory, in bytes.
__str__()	Return a representation of the Sile
__subclasshook__	Abstract classes can override this to customize issubclass().
_base_file(f)	Make f refer to the file with the appropriate base directory
_base_setup(*args, **kwargs)	Setup the Sile after initialization
_open()
_setup(*args, **kwargs)	Setup the Sile after initialization
_write(*args, **kwargs)	Wrapper to default the write statements
dir_file([filename])	File of the current Sile
exist()	Query whether the file exists
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_data()	Read eigenvalues, as calculated and written by Siesta
read_fermi_level()	Query the Fermi-level contained in the file
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes

property base_file

File of the current Sile

dir_file(filename=None)

File of the current Sile

exist()

Query whether the file exists

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()

Read eigenvalues, as calculated and written by Siesta

Returns

numpy.ndarray – where ns number of spin-components, nk number of k-points and nb number of bands.

Return type

all eigenvalues, shifted to \(E_F = 0\), shape (ns, nk, nb)

read_fermi_level()

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.