Error during energy minimization of crystal

Sorry, I did not see the attachment from my phone. I’ll take a look.


1:18, 6 декабря 2014 г., Oleg Sergeev <[email protected]…567…>:

Ok, now I have another couple of comments:

what is the stopping criterion met for 2nd pair of relaxation? Target energy difference and force differences look extremely low (probably below machine epsilon compared to typical values of energies and forces). I personally never wanted to use so precise minimization, so I can't say if it is achievable with cg at all. Maybe people more experienced in this topic could comment.

what is the value of this "sufficient" increase in energy that you observe?

Log file contains this info.

I also noticed you read data from coo in each input. I suppose you update this file between runs?


06.12.2014, 01:22, "Oleg Sergeev" <[email protected]>: