Charge q and negative sign

[Brian Leininger]

Mit,

I'm confused with at what point the charge is included in the code and at what points the charge should be included in plotting. For example when utilizing plavg.py, the outputs do not take into account the charge of the system, so it must be multiplied to the data to accurately show the plot.

However for running dV_mD.py and dV_0p.py, the charge is included in the 'in' files, but is the charge included in the output files as well?

model_a1.plot

DFTdiff_a1.plot

pa_dv0p_a1.plot

Thank you,

Brian Leininger

[Mit Naik]

Hi Brian,

We had to consistently include an extra (-1) sign when dealing with the DFT difference in potentials since Quantum Espresso doesn't account for the charge of the electron. You can look at the Diamond example, 'Examples/3D/Diamond/PA_0p/plot_DV0p.py' and 'Examples/3D/Diamond/PA_q0/plot_DVq0.py'. 

An alternative to using  dV_mD.py and dV_0p.py is to perform the planar average of all the DFT and CoFFEE generated potentials using plavg.py and use the description in the examples to find the correction terms.

Hope this helps

Best,

Mit