I am working on a material using the GGA-RPBE functional in the CASTEP tool for the elstic constant calculations. I am facing errors again and again and am unable to resolve this issue. I am not understanding why I am facing this kind of issue for the first time. Kindly, anyone can help. The image is attached to this post.
Click yes to download the files. Click the output log file and MS will tell you what the problem is. If you dont know the log file, upload the log file or take a picture of it. ps: The log file often ends with .txt.
If you can share the log (including any .castep and .err files) we should be able to provide a more useful answer!
Wang Jinkai and Robert Lawrence bundles of thanks for cooperation. I upload.
Robert Lawrence and Wang Jinkai please tell me which kind of file you need for checking ? Please check the image and tell me
There should be another txt describing the whole calculation details. Please upload that one.
When CASTEP encounters a problem and aborts a calculation, it creates a file with a name like:
3D_Atomistic_cij__1__4.0001.err
where the first bit is what you've called your calculation, the "0001" is the number which says which parallel process had the problem, and ".err" tells you it's a file with error information.
It would be very helpful if you could share this file and the main CASTEP output file (3D_Atomistic_cij__1__4.castep), and also the input files (3D_Atomistic_cij__1__4.param and 3D_Atomistic_cij__1__4.cell).
Materials Studio sometimes deletes all the files when you download them for analysis, so make sure you either copy them *before* it deletes them, or switch Materials Studio to keep the files on the server even after you've downloaded them.
(Note that Materials Studio uses the terms "server" and "downloaded" even if the calculations are actually running on the same computer you're running Materials Studio on!)
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