Use the plugin to support inputs of Quantum Espresso dos.x executable. Computes the Density of states, and integrated charge density for a PW calculation. See the projwfc doc see the QE documentation for more details.
- tested from dos.x v.5.1.2 onwards
- parent_calculation, A PW calculation. It is also recommended that a bands calculation be used as the parent for the best viewing results, though this is not mandatory.
- parameters, class
ParameterDataInput parameters of dos.x, as a nested dictionary, mapping the input of QE. See the QE documentation for the full list of variables and their meaning.
There are several output nodes that can be created by the plugin.
All output nodes can be accessed with the
calculation.res) Contains the wall time of the run, as well as any warnings that may occurred.
XyDataContains the dos. The energy axis and dos can be found using:
Which will return the tuples (in order):
[(u'Energy', Energy_array, 'eV')] [(u'integrated_dos', integrated_dos_array, 'states'), (u'dos', dos_array, 'states/eV')]
Where the Energy_array is a numpy array given the energy values and the Dos_array is a numpy array giving the Dos values for each energy in the Energy_array. The integrated_dos_array returns the integral of the Dos_array from Emin to the given energy in the Energy_array.
Errors of the parsing are reported in the log of the calculation (accessible
verdi calculation logshow command).
Moreover, they are stored in the ParameterData under the key
warnings, and are