I'm trying to do geometry optimization of KAgO3 perovskite material in the material studio using CASTEP by setting cutoff energy 500 ev and various k points 888,999,101010,121212. but every time it fails showing the messages mentioned in the pictures. What is the possible reason and solution for successful optimization?
need an explanation from experts. Thank you.
#Material_studio #Geometry_optimization #Failure
You have a problem with your software installation. Please install the software properly. And check that your laptop or pc can handle the software, because it's a heavy software.
1. For cubic perovskite, the k-point is between 3x3x3 or 4x4x4 or 5x5x5 or 6x6x6. Not more than that.
2. Try to optimize with low cut-off energy.
3. Ensure all file paths are accessible and that there are no restrictions on the directories where the output files are saved. Also, verify that no temporary files are left from previous runs that could interfere with the current job.
4. The "Abort" error could indicate that the node or process is running out of memory or computational resources, especially if you're using a high cutoff energy (500 eV) and a large k-point grid (e.g., 12x12x12).
Thanks.
Md. Harun-Or-Rashid thanks brother for your response. I need to know one thing.
1. I'm trying to identify the elastic, electric, magnetic, and thermoelectric properties of a cubic perovskite material. For geometry optimization, I need to set a definite cutoff energy and k point. How do I select this?
Obaidullah Bhuiyan Welcome. There is no way to select this. You have to optimize them by putting different values. Try to start with lower values and find where the total energy is minimum. To get an idea about the cutoff energy and k-point values to start with you can take help on any published paper about the material or the materials in the same group. Thanks.
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