Dear Alessandro,

I’m reaching out again regarding the CPKS step. After several attempts (and a fair bit of persistence!), I was finally able to complete the SCF calculations. However, the CPKS part continues to restart from the beginning, even when I provide the fort.9 (wavefunction) and fort.31 (restart) files as instructed.

As per your previous suggestions, I ensured the SCF was converged beforehand, but unfortunately, the CPKS has never been able to finish successfully on my side. Since I need these results quite urgently, I was wondering if you could try running it on your end to see if there's anything I'm missing?

Thank you for your patience.

Best regards,
Aparajita

OUTPUT.d12.d12
INPUT.d12.d12

Hello Alessandro,

Thank you for your previous response. I could successfully complete most of my calculations with the large systems, except this one, where the fort.9 file is generated, but it's empty. Could you kindly help me understand what the problem is?

Thank you for all the support. Appreciate it!

Best regards,
Aparajita

INPUT.d12 OUTPUT.d12

Hi,

I am encountering an issue while performing a CPKS calculation on a large system. Although the calculation proceeds without errors, it eventually hits the wall time limit. Unfortunately, no restart file (Fort.31) is generated, which prevents me from restarting the calculation.

I have attempted the calculation both with and without the DIIS keyword, but in both cases, the restart file is not written.

Thank You

The input and output files are attached below.
INPUT.d12 OUTPUT.d12

Hi,

I am following this paper which is a computational work with the HSE06 functional performed with VASP. Below, I have also attached a picture of my results for a better understanding.

Thank you for your help!

Electronic_structure_design_for_nanoporous_electri.pdf

Hi
I’m using HSE06/TZVP LOT to compute band gaps for a series of ZIF frameworks, and I’m noticing a systematic overestimation of ~0.6–1.2 eV when compared with published reference values.

What level of absolute accuracy should I generally expect from CRYSTAL’s HSE06 band gaps? Are there specific numerical settings you recommend to avoid this discrepancy?
I am trying to understand what I may be doing wrong.

Thanks

Oh yes, right. My apologies. I did not notice this. Thank you Giacomo!

Hi,

I am performing DOS calculations on systems that include guest molecules (in this case, methanol) inside a framework. While the calculation finishes and produces a DOSS.DAT file that appears valid when plotted with crysplot, the output ends with an error.

This behavior is consistent across multiple systems involving different guest species, while pure framework-only calculations proceed without issue. It seems like the error might be related to the atom indices used for projected DOS when guest molecules are included. I have attached the input and output files below. Can you please help me with it?

INPUT.txt

OUTPUT.txt

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.