[CP2K-user] energy fluctuation in GEO-OPT

M. Memol mozhdehmo... at gmail.com
Wed Feb 20 05:16:39 UTC 2019


I am a very recent user of cp2k and I am really sorry if my question is a 
naive one. I am getting familiar with calculation by cp2k. I am doing an 
geometry optimization run on a MOF building block. But comparing to the 
examples, the energy fluctuates. input and output are given below. any 
comment?
thanks in advance 
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