[CP2K-user] Problems in geometry optimization

[Chn]

Dear experts in CP2K,

I am a learner of CP2K package and I am really thankful if my naive 
question can be explained.
I tried to do geometry optimization toward Pt bulk or Pt(111) by set the 
keyword "RUN_TYPE" as GEO_OPT and the *.inp file was referred to the 
exercises "Adsorption of acetylene on an intermetallic surface" about PdGa 
at CP2K website. But when the calculation done after several hours, I found 
that the atoms in cell distorted seriously. I think it should be obvious 
incorrect but I have no idea about how to fix it. Many thanks in advance.
The imported .xyz was prepared by using materials studio and VESTA. I have 
tried to use larger supercell (3*3*3) or to set the keyword 
"MULTIPLE_UNIT_CELL" as 3 3 3 and tried to optimize other structures like 
TiO2 but no use..is it that the cell I used still too small?
The attachments were the input files I used.

Regards,
chn

[image: o.png] <about:invalid#zClosurez>[image: d.png] 
<about:invalid#zClosurez>

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