Dear all,

Hope you all have a good weekend!

In Materials Studio, including CASTEP, the calculation can be submitted through the input file itself, instead of Run Button in the UI.

For CASTEP, it is .param file, as far as I know.

I want to calculate phonon property using the param file with the optimized structure.

Hence I create the input files using the Save Files button in the UI.

After creating the input files, I got two param files.

One is [Seed Name].param, and the other is [Seed Name]_Phonon_DOS.param.

The [Seed Name].param include single point energy calculation since the structure was optimized already.

However, whenever I try to submit the job using the [Seed Name]_Phonon_DOS.param file, below error message printed out every time.

"Error setting up CASTEP job: file [Seed Name]_PhononDOS.check or [Seed Name]_PhononDOS.castep_bin required"

Should I use the [Seed Name].param to calculate phonon property instead of [Seed Name]_Phonon_DOS.param file?

If [Seed Name]_Phonon_DOS.param file was invalid for submitting the job, why the [Seed Name]_Phonon_DOS.param file created simultaneously?

Thank you.

Best regards,

Rakhoon Choi