I am trying to run a pearl script that takes a saved .CASTEP calculation file, runs it on structures in a desired study table, then outputs certain electronic property values onto a new study table document. The error I am running into is posted in the image below from the produced Efield.castep file. The left file in the image is the "golden image" where I ran a CASTEP geometry optimization calculation on a .xsd structure file producing a successful convergence file with no errors. The right image (produced by running the pearl script on a study table with just one structure) should appear exactly the same as the left image, but I received the error message “Model_wave_write: error opening wavefunction save file: .dfpt_wvfn_u0”. I am unsure what this error means and cannot find any documentation on it, any ideas how to fix this?

Additionally, under that error is another error saying “Tapped SIGINT or SIGTERM. Exiting…” Checking the errors from the server's job queue manager. SIGTERM can mean that the job queue manager is killing the CASTEP process. This could happen mid-write because CASTEP is writing too large of a file and has exceeded some quota (however I am unsure why that would be true since this was only done on one structure in the study table). Any information on how to solve these problems and get the pearl script running would be great help, thank you!