QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on August 19, 2015, 13:06

Title: Image properties of ELF
Post by: HIMANI on August 19, 2015, 13:06

Sir,
We have generated the cut off view of the electron localization function for our structure but the image of ELF is not clear. Please suggest a way to generate a more clear view of the ELF plot.

Title: Re: Image properties of ELF
Post by: Jess Wellendorff on August 19, 2015, 13:48

Do you have an option to tune the scale of the plot, such as to make the relevant features of the ELF plot more clear?

Title: Re: Image properties of ELF
Post by: HIMANI on August 20, 2015, 09:40

No sir,
There is no such option which can enhance the picture quality and remove the blurredness.

Title: Re: Image properties of ELF
Post by: Anders Blom on August 20, 2015, 11:31

The resolution of the ELF corresponds to the grid mesh cut-off used in the calculation, so if you increase that, you get more details in the picture.

However, there is a trick to getting a picture with higher resolution without recalculating anything:

Code: python

conf = nlread("file.nc", BulkConfiguration)[-1]
conf.calculator().numericalAccuracyParameters()._NumericalAccuracyParameters__grid_mesh_cutoff = 500*Rydberg
elf = ElectronLocalizationFunction(conf)
nlsave("elf.nc", elf)

What this does, is it tricks the program into thinking you actually used a higher cut-off in the calculation. Of course, it's cheating in a sense, or rather, call it an interpolation.