How to check Lattice parameter after relax

Kailash

How to check Lattice parameter after relax
and how compare data before relax and after relax

Aldilene

Hi,
Thank you for using the NanoDCAL code.
Once the relaxation process is completed, NanoDCAL will generate a file called Atoms_relaxed.xyz. This file contains the following information:

The number of atoms.
The relaxed lattice parameters v1, v2, and v3.
The atomic coordinates of each element are specified in the input file.

If you wish to visualize the new structure, drag and drop the Atoms_relaxed.xyz file into the DeviceStudio window and observe the changes.

I hope this information is helpful.
Please feel free to reach out if you have any further concerns or questions.

Kailash

thank you for reply
how find lattice parameter after optimization?

Aldilene

Kailash
You can obtain the lattice parameter following optimization from the second line of the file named "Atoms_relaxed.xyz." The lattice parameter is provided in the following format:

v1 = (8.143110e+00, 0.000000e+00, 0.000000e+00); v2 = (0.000000e+00, 8.143110e+00, 0.000000e+00); v3 = (0.000000e+00, 0.000000e+00, 4.000000e+01).

If you have any inquiries or require further clarification, please do not hesitate to contact us.

Kailash

one anther doubt how to calculate effective and how get value of effective mass after mat output file

Aldilene

Kailash
We are pleased to offer a comprehensive tutorial that guides you through calculating and extracting results from effective mass calculation. For detailed instructions, you can access the tutorial through the following link:

[https://docs.nanoacademic.com/nanodcal/Semiconductors/Effective-mass/]

Feel free to explore the resource, and should you have any questions or need further assistance, do not hesitate to reach out to us. We are here to help!