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Inconsistent lattice
Date: 2021/12/11 13:16
Name: Ana   <yuandihan14@gmail.com>

Dear Expert

I am new to first principle calculation.
I try to optimize the structure. First I start with optimizing the geometry using RF and then optimize the cell using the optC2. The optimize cell result is agreeable with previous reported calculation and experiment. But I noticed in the .md file, the force more that desired criterion

And the I restated the my calculation. This time, I try to optimize cell with optC2 and then continuing using RF. Although, In the end, I got different optimize unit cell.

can you explain why this happen.
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Re: Inconsistent lattice ( No.1 )
Date: 2021/12/11 16:31
Name: Naoya Yamaguchi

Hi,

>But I noticed in the .md file, the force more that desired criterion

If the criterion is not met, the optimization process is not completed, and in this case, the structure can vary until the criterion is satisfied.

Regards,
Naoya Yamaguchi
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