I was running Material Studio for geometry optimization of a magnetic perovskite material. The value of cut off energy was kept fixed at 500 eV and the grid parameters of k value was 6 6 6 at the first try. The first run took about a few minutes to give the output successfully as I kept the spin polarization unchecked. But during second run, I checked the spin polarization option keeping all other parameters same as before and this time it took more than two hours to give the output successfully. However, during the third run with spin polarization on, I changed the k points grid parameters to 8 8 8 keeping all other parameters same as before. But this time it was a failure. I tried gain with k points 10 10 10, but that run also returned failure sticking at the same status. I tried with k points grid parameters 8 8 8 and 10 10 10 several times, each time it´s returning failure. I have attached the screenshots regarding the errors and status. It will be great if someone could help me understanding what may be the problem and what could be the solution.
Increasing the k-point grid density makes the calculation more computationally demanding, especially for spin-polarized systems. Make sure that your PC or laptop can handle the software. For this software to run, high configured PC or laptop is needed.
1. Try to increase the self-consistent field (SCF) convergence threshold
2. For cubic perovskite, the k-point is between 3x3x3 or 4x4x4 or 5x5x5 or 6x6x6. Not more than that.
3. Try to optimize with low cut-off energy.
4. Try setting a less strict force convergence tolerance initially and gradually increase it after reaching an intermediate optimized structure.
5. 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.
6. 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., 10x10x10).
Thanks.
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