Energy result of geometry optimization is not global minimum
Atthar Luqman Ivansyah
atthar... at gmail.com
Sat Feb 14 11:04:19 UTC 2015
Dear all,
I did a geometry optimization on a system using QUICKSTEP. After finished,
i checked the output file and i found in this line :
-------- Informations at step = 147 ------------
Optimization Method = BFGS
Total Energy = -2928.4571378203
Real energy change = 0.0000194690
Predicted change in energy = -0.0000052606
Scaling factor = 0.8953959951
Step size = 0.0020678657
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 211.784
Convergence check :
Max. step size = 0.0020678657
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0005392482
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0003227289
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000894336
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
>From that line, even though :
Convergence in step size = YES
Convergence in RMS step = YES
Conv. in gradients = YES
Conv. in RMS gradients = YES
but,
Decrease in energy = NO
My question is :
Does it mean that the energy is not global minimum? as far as i know, when
we do some geometry optimization calculatioan, the final structure must
have energy which is global minimum because it is the most stable structure.
Thank you very much for your answer and your attention. I am sorry for my
silly question because i am newbie in cp2k.
highest regards,
atthar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150214/5cb2d52a/attachment.htm>
More information about the CP2K-user
mailing list