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Dear Developer,

I would like to bring to your attention a significant difference in computation time between DOS calculations performed with ISMEAR=-5 and ISMEAR=0.
I have attached the input and output files for your reference. While the SCF calculations took a similar amount of time for both ISMEAR values, the DOS calculations with ISMEAR=-5 took considerably longer.

I would greatly appreciate your guidance and suggestions on how to optimize the calculations when using ISMEAR=-5 to improve efficiency. I am also curious to know if there could be a potential bug in VASP related to this issue.

Thank you for your attention to this matter, and I look forward to your assistance.

Best,
Ruiqi

Dear Developers,

This is a follow-up message. I am wondering if you have any suggestions for this problem.

Best,
Ruiqi

Dear Ruiqi,

Sorry for the late response. Indeed we can confirm a considerable slowdown with ISMEAR=-5. We have implemented a fix that will make it into future versions of VASP. Thank you for your report.

Thanks, Manuel.

Looking forward to the new version.

Best,
Ruiqi