Need help and guidance.
My system specifications are:
Processor - Intel (R) Core (TM) i5-8250U CPU @ 1.60 Hz a.80 GHz
Installed Memory - 8.00 GB (7.76 GB useable)
System type: 64 bit operating system, x64-based processor
windows 10 pro edition
But When I run simple compound like that (LiNbO3) to optimize its geometry using CASTEP, it takes 30-35 hours.
Now anyone can give me some useful tips to optimize geometry quickly. I am new in this field I don't know very well. on learning stage. Bundles of thanks in advance.
I suggest to first use refine button. Then for running Castep, first perform the geometry optimization (GO) using Coarse setup. Then apply the GO on the produced structure using the medium and fine convergence setup if needed.
Alireza Asiaee Thanku respected can you share a screenshot of "refine button" Coarse setup ?
Refine button is a separate tool to initially rearrange atoms location based on their atomic size and valance information.
The coarse/medium/fine criteria can be setup trough the geometry optimization step.
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