Hi,

I am running a large set of gas phase molecules via the molecule-in-a-box paradigm using CASTEP across several clusters. Each structure can result in about 2-5GB of data generated between the .castep_bin and .cst_esp files from an energy+band structure calculation. One of the clusters we use runs Academic CASTEP, which means I do everything manually there and cannot rely on MaterialScript API to streamline the analysis process.

Since there will be a massive amount of data (100s of GBs) that I do not want to transfer back to Materials Studio for analysis, is there a way I can generate the band structure plot and derive the value of the band gap?

Thanks,

Stephen Monaco