[CP2K-user] Geometry Optimization for Copper

yulei wang mada... at gmail.com
Fri Jun 19 07:20:26 UTC 2020


Hello all, 

I am fairly new to cp2k so I believe this problem is easily resolvable.  I 
am doing structural optimization of periodic copper surface under the 
action of electric field,  and I fixed 3 atomic layers below ( input file 
is cu.inp and date.coord).  I get the wrong results as the position of atom 
7 is too high compared to other atoms in the same layer (the result is 
in cu-pos-1.xyz). It is undoubtedly unreasonable, and then I tried to do 
the  geometry optimization without the action of electric field, and the 
result is just the same. Any ideas?

Thank you for your help or advice. 

Best Regards, 
Yulei Wang
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