Hi Alessandro and Giacomo,

Thank you for the clear and helpful explanations!

I tried running the calculation with 32 cores, and it indeed helped with memory management. I’ll continue experimenting to optimize performance. Really appreciate your guidance and the references!

Hi,

I'm trying to run a CPKS calculation on a system with 400+ atoms, but the job keeps getting aborted due to out of memory (OOM) issues. I'm using 200 GB as the maximum memory limit per job (which is also the maximum allowed on our cluster), but the calculation still fails with OOM errors.

Is there anything I can do to reduce the memory load during the CPKS step (e.g., approximations, splitting into smaller jobs, etc.)?
I tried using LOWMEM, but it did not help.
INPUT.dat

OUTPUT.dat

Dear Eleonora and Aleks,

Thank you so much for the detailed explanation and for sharing the corrected input/output file. That really clarified the issue. I tried your suggested settings with FMIXING and SPINLOCK adjustments, and the geometry optimization is running well with no errors. Have a nice day!

Best,
Aparajita

Dear Aleks,

Thank you for your response and suggestions. I tried using MAXCYCLE, and it worked.

However, I have another issue with optimizing the same structure; I get an intel error. I do not understand what it means. I have attached the input and output files below.

Thanks

INPUT.d12

OUTPUT.d12

Hello,

I am currently working on calculating the response properties and density of states (DOS) for a spin-polarized system involving Cobalt, ZIF-9. To familiarize myself with the process, I conducted a small SCF test calculation. Despite specifying an increased number of SCF cycles, the calculation consistently terminates after 50 steps without achieving convergence.

I have referred to the CRYSTAL tutorials on SCF convergence tools and magnetic systems . However, I am still encountering the same problem. Could you kindly look into the input and output and let me know what might be going wrong, which keywords could I use?

Thanks

INPUT.d12.txt

OUTPUT.d12.txt

Hey,

Thank you. It works now. This Forum is a great idea!

I'm modeling ZIF-1 with lattice parameters:
(a, b, c) = 9.9561 15.1037 15.047
(alpha, beta, gamma) = 90.00 98.221 90.003

Despite specifying SHRINK 3 2 2 for an SCF calculation, the output shows isotropic shrinking factors (3 3 3). Why is CRYSTAL23 not applying the anisotropic factors as input? Are there additional settings required for anisotropic k-point meshes in low-symmetry MOFs? Any insights on resolving this discrepancy would be really helpful.