QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dhirendra on January 19, 2017, 06:15

Title: Plotting pseudopotential potential
Post by: Dhirendra on January 19, 2017, 06:15

I want to plot pseudopotential contribution to the effective potential. The method ExternalPotential returns zero at all grid points. According to the background information it should be the part of external potential.

How do I get this contribution?

Title: Re: Plotting pseudopotential potential
Post by: Dhirendra on January 19, 2017, 19:33

Gentle Reminder.

Title: Re: Plotting pseudopotential potential
Post by: Jess Wellendorff on January 23, 2017, 13:50

The ExternalPotential analysis object only gives you the potentials due to device electrodes and electrostatic gates: http://docs.quantumwise.com/manuals/Types/ExternalPotential/ExternalPotential.html#externalpotential-c (http://docs.quantumwise.com/manuals/Types/ExternalPotential/ExternalPotential.html#externalpotential-c). There is currently no way to obtain the potential due to pseudopotentials as an analysis object. However, if you really want "a peak into" the pseudopotential, try the following. It is a developer feature:

Code

pp=NormConservingPseudoPotential("normconserving/sg15/gga/01_H.upf")
pp.load()
pp._plot()