geometry optimization of Na slab

Hongliu yanghon... at gmail.com
Wed Jul 12 16:55:12 CEST 2017


Dear CP2Ker:

I was studying the binding energy of a Na atom to a Na slab. I tried first 
to optimize the structure. When I used the attached input file the 
structure of the system changed only very slightly, even if I put the last 
Na atom to a unrealistic position. I am not sure what goes wrong with my 
files. Please help me out. Thanks!

BTW, I am using version 2.6.1.

Best wishes,
Hongliu
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