Dos

Description

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.

Supported codes

  • tested from dos.x v.5.1.2 onwards

Inputs

  • 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 Dict Input 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.

Outputs

There are several output nodes that can be created by the plugin. All output nodes can be accessed with the calculation.out method.

  • output_parameters Dict (accessed by calculation.res) Contains the wall time of the run, as well as any warnings that may occurred.

  • output_dos XyData Contains the dos. The energy axis and dos can be found using:

    Dos.get_x()
    Dos.get_y()
    

    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

Errors of the parsing are reported in the log of the calculation (accessible with the verdi calculation logshow command). Moreover, they are stored in the Dict under the key warnings, and are accessible with Calculation.res.warnings.