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QuantumATK => General Questions and Answers => Topic started by: atk_user on March 25, 2014, 15:29

Title: Density of States (with Gaussian Smearing)
Post by: atk_user on March 25, 2014, 15:29

Dear QuantumWise staff members,

I can get the density of states following input options. However, the DOS is smeared with tetrahedron method with so many energy points. Actually, I wanted to analysis the partial density of states with gaussian smearing in the VNL. It's very quick and easy to analyze which atoms or orbitals are affected to the specific peaks in the DOS.

The problems are ...
1. I can't see the DOS with gaussian broadening in VNL.
2. The energy points are so big... -> very slow to analyze the partial density of states in VNL because so many data.

How can I ...
1. Calculate the DOS with gaussian smearing (default)
2. set the energy range and the number of points.

in following input options.

Code

density_of_states = DensityOfStates(
    configuration=bulk_configuration,
    kpoints=MonkhorstPackGrid(40,4,1),
    energy_zero_parameter=FermiLevel,
    bands_above_fermi_level=None,
    )
nlsave('analysis.nc', density_of_states)
nlprint(density_of_states)

Title: Re: Density of States (with Gaussian Smearing)
Post by: Anders Blom on March 25, 2014, 16:01

http://quantumwise.com/forum/index.php?topic=1499.0

Title: Re: Density of States (with Gaussian Smearing)
Post by: atk_user on March 25, 2014, 16:12

Dear, Dr. Anders Blom,

I already read the forum and the manual but It was very hard to follow.

energies(): Return the energies used for generating the last spectrum.
energyMax(): Return the maximum eigenenergy.
energyMin(): Return the minimum eigenenergy.
gaussianSpectrum(energies, spin, broadening, projection_list): Return the Density of States Spectrum using Gaussian broadening.

How can I use those keywords in the input (.py)?

density_of_states = DensityOfStates(
   configuration=bulk_configuration,
   kpoints=MonkhorstPackGrid(40,4,1),
energies()??
   gaussianSpectrum(energies, spin, broadening, projection_list)
   energy_zero_parameter=FermiLevel,
   bands_above_fermi_level=None,
   )
nlsave('analysis.nc', density_of_states)
nlprint(density_of_states)

Actually, I successfully exported the DOS with gaussian smearing and plotted the DOS with matplotlib.
I just want to see the DOS with gaussian smearing and small energy points in VNL.

Title: Re: Density of States (with Gaussian Smearing)
Post by: Anders Blom on March 25, 2014, 17:00

It is not possible to use Gaussian smearing in VNL.

QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: atk_user on March 25, 2014, 15:29