CI-NEB: Significant change in intermediate geometries.

Natalie Austin natalie... at gmail.com
Thu Sep 17 22:35:37 CEST 2015


Hello,

I have a question related to the NUMBER of REPLICAS and NPROC_REP

I thought the way that the NEB calculations worked was that I could provide 
initial and final geometries and then any other geometries that I request 
will be formed with interpolation. This is done through the number of 
replicas correct? 

I was trying to look at co2 dissociation on a Cu55 cluster. 
So I specified 4 replicas and provided my initial and final geometries as 
two of the 4 replicas in the &REPLICA section. Then I specified the number 
of NPROC_REP to be 16 and so in total I used 64 cores when I submitted the 
calculation. 
When I ran this calculation I received 4 neb1-pos-Replica-nr_1-1.xyz files 
back. Files 1 and 4 were what I believe were the initial geometries I 
provided. However in files 2 and 3 there was a significant change in the 
morphology of the Cu55 cluster, (it lost its icosahedral symmetry). Is this 
significant change a result of the interpolation process? if so is there a 
way prevent such a change? 
I did not observe significant changes in the cluster when I optimized a 
geometry of CO adsorbed on Cu55 so I wasn't expecting the cluster to change 
shape. 
I've provided the input file i used in the 4 replicas. 

Thanks, 

Natalie


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