Author Topic: Unusual computational issue with geometry optimization cycle  (Read 470 times)

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Offline AsifShah

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Dear Admin/All,
I am performing spin calculation on a system however, I observed something unusual. There have so far been 7 converged electronic cycles but only 5 geometry optimization steps have been performed. If I am not wrong, shouldn't each converged electronic cycle update atomic positions and hence both should be equal. Why is there this issue, please clarify. I have attached screenshot below as well.
1. grep OPT is used to see completed geometry steps = 5
2. fermi level is used to see completed electronic cycles = 7


Thanks
Regards
« Last Edit: October 20, 2023, 05:33 by AsifShah »

Offline Anders Blom

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Re: Unusual computational issue with geometry optimization cycle
« Reply #1 on: October 24, 2023, 01:41 »
The LBFGS algorithm needs additional force evaluations for the line search part

Offline AsifShah

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Re: Unusual computational issue with geometry optimization cycle
« Reply #2 on: October 24, 2023, 05:50 »
Is that normal or how can I speed it up?

Offline Anders Blom

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Re: Unusual computational issue with geometry optimization cycle
« Reply #3 on: October 24, 2023, 19:23 »
No it's normal, it's how the algorithm works