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
The DOS calculation took considerably longer when using ISMEAR=-5
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The DOS calculation took considerably longer when using ISMEAR=-5
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Re: The DOS calculation took considerably longer when using ISMEAR=-5
Dear Developers,
This is a follow-up message. I am wondering if you have any suggestions for this problem.
Best,
Ruiqi
This is a follow-up message. I am wondering if you have any suggestions for this problem.
Best,
Ruiqi
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Re: The DOS calculation took considerably longer when using ISMEAR=-5
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.
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.
Manuel
VASP developer
VASP developer
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Re: The DOS calculation took considerably longer when using ISMEAR=-5
Thanks, Manuel.
Looking forward to the new version.
Best,
Ruiqi
Looking forward to the new version.
Best,
Ruiqi