I am trying to compute phonon dispersion through quantum espresso but I am facing issue in Scf. in file, if someone can help?

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Ricardo Tadeu Maia

Hello Shehla Rao

It looks like your input is missing a number in "nat = "

Also there is no parameter describing the dimensions of your system

If you are new in Quantum Espresso, the most difficult part is to build a proper input. I can help you with this, and I would just ask you to show what is the structure you want to study.

Best regards,

Ricardo Tadeu

Oscar A. López-Galán

In addition to Ricardo Tadeu Maia comment, you can also proof errors in your files using the Quantum ESPRESSO input generator and structure visualizer (from materialscloud.org) at https://tools.materialscloud.org/qeinputgenerator/. If you need further help, please feel free to ask the community.

The Quantum ESPRESSO documentation is also a great place to look for if you have file errors. Check it at https://www.quantum-espresso.org/Doc/INPUT_PW.html.

All my best!

Oscar A.

Md. Harun-Or-Rashid

Article Exploring the Impact of Strain on the Electronic and Optical...

Please follow the data and code files of this paper. And I recommend to you to use CASTEP for phonon calculation. It takes time in quantum espresso but CASTEP is easy for this calculation.