[CP2K-user] LTO slab cell relaxation problem (cell keep shrinking)

Yute Chan sang... at gmail.com
Mon Sep 16 09:12:38 UTC 2019


Dear users,

I am a new user of cp2k.
Recently I tried to optimize the cell constants of my lithium-titanate 
(LTO) slab which contain Li, Ti and Oxygen.

I tried two conditions, with and without constraint on z-axis. But both of 
them can not reach convergence.
In the without constraint case, the cell kept shrinking from 33Å to 27Å in 
500 steps. Most steps have an internal pressure higher than 500 bar 
(absolute value)
Also, the with constraint case can not reach the convergence too.
It even has a higher internal pressure higher than 3000 bar(absolute value)

BTW, this input setting goes well for LTO bulk system.
Could anyone give me some comment or hint? Thank you guys so much.
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