[CP2K-user] Geometry optimisation of organic molecule on fcc Au(111) slab

DMITRII Drugov dresear... at gmail.com
Sun Nov 15 10:00:26 UTC 2020



Good day, I run geometry optimisation of organic molecule on fcc Au(111) 
slab with CP2K QS. Cutoff of 800 Ry and real_cutoff 70 Ry, smearing on, 
dispersion correction with DFTD3 PBE, and poison  periodic xyz  with 
wavelet solver. My cell dimension is 15.00000 15.00000 26.00000, whereas 
size of Au slab is about 12*12*4 A. I froze all atoms atoms in list, and 
allowed only organic molecule to be equilibrated with GC optimiser. My 
system converged and completed optimisation, however my system did not move 
much. I am concerned that I did smth wrong with setting for convergence or 
periodicity. Could you please have a look at my files and give me feedback.

 

Thank you,

Dmitrii
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