QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on July 23, 2015, 13:02

Title: Curve Analysis
Post by: HIMANI on July 23, 2015, 13:02

Hello Sir,
While analyzing the electron density curve in the 1D projection along C direction I found many peaks in my curve. Is there a way to specify whether these peaks correspond to which atom in our structure?
Also, As we have made an interface we want to map the curve exactly on the structure so that we can get a better idea about the nature of each material and the nature of the curve on the interface. Because scaling in the curve is from 0-1 but no scaling is found in the structure we are not able to exactly map it.

Title: Re: Curve Analysis
Post by: Umberto Martinez on July 23, 2015, 13:22

On the X axis fractional coordinates are reported.
So, you should be able to locate exactly where your atoms are.

For example, you can print a list of fractional coordinates for your atoms in the Buidler using the Coordinate Tool->Coordinates list.

The possibility of displaying Cartesian coordinates in the 1D Projector is on our backlog and probably implemented in the near future.

Title: Re: Curve Analysis
Post by: HIMANI on July 23, 2015, 13:43

Thank you sir!!!!

Title: Re: Curve Analysis
Post by: HIMANI on July 23, 2015, 14:10

Sir,
In my curve, I want to plot the cartesian values instead of fractional on the x-axis. How can we do that?

Title: Re: Curve Analysis
Post by: Umberto Martinez on July 23, 2015, 16:03

You will then have to plot it from a script.
See Example usages here:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrostaticdifferencepotential.html
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrondifferencedensity.html

basically you are looking for this:

Code: python

for i in range(shape[2]):
    print dz*i, v_z[i]