Simulating CdTe and CdSe Quantum dots with different size

[Ibgumel]

I need help on simulating CdTe and CdSe Quantum Dots using VNL. I want use the simulation to run in a quantum espresso in which I want to try calculating DOS and Absorption coefficient.
My problem is I don't know how to simulate the structure in order to have in input file for the Quantum espresso.
I will be glad with anything helpful.

[Ulrik G. Vej-Hansen]

I suggest that you start by using the search functionality to find existing discussions on CdSe, CdTe, quantum dots and generating input for Quantum Espresso with VNL.

It is also much easier to help you set up a specific calculation if you can provide a reference explaining exactly what it is you would like to do.

[Ibgumel]

Thank you sir,

I have been trying to find some work related.
What I want to do is; I want to simulated these two materials (CdSe and CdTe) quantum dots with difference sizes and try to calculate the Density of the state for the two materials and then the Absorption coefficient. I think is I don't know how to generate the input file to be use.
I want to used Quantum espresso to do the study, the VNL is for input file generation for the QE.

[Petr Khomyakov]

You should build the QDs in the Builder by first importing the corresponding bulk structures from the Database, and then using the Wulff constructor in the Builders.

After that convert the molecular (QD) configuration to bulk configuration (there is a button for that in the Builder); this will add some vacuum around the QD and impose periodic boundary conditions.

Then import the QD configuration into the Quantum Espresso (QE) Custom Scripter, see the tutorials at https://docs.quantumwise.com/tutorials/espresso.html.

In the Custom Scripter, you set the QE parameters and then you may still edit the QE script in the Editor if you need to add more options not available through the scripter.

[Ibgumel]

Thank you so much, I appreciate your effort and help.
I'll do that right away