FIRE Implementation

olderandcolder · Post by **olderandcolder** » Thu Sep 12, 2013 4:24 am

HI there,

I have implemented the fire algorithm in a code other than VASP, following closely that implementation.

After performing a relaxation, and obtaining a relaxed structure, if I restart the job from this relaxed structure the forces increase fairly significantly.

I cannot understand why this is or should be. Is this something people have seen in the VASP version?

Any suggestions as to why this happens would be appreciated!

Thanks in advance.