[CP2K-user] Problems in geometry optimization

[Daniele Passerone]

Dear Chn

Apart from the size of the cell that could give you some trouble, the 
problem is the keyword

CHARGE 1

that you added in the &DFT section, meaning that you are simulating a 
charged system. Removing that would work.

Indeed in the output we see:

                          Hirshfeld Charges


  #Atom  Element  Kind  Ref Charge     Population                    Net 
charge

      1       Pt     1      18.000         17.750                         
0.250

      2       Pt     1      18.000         17.750                         
0.250

      3       Pt     1      18.000         17.750                         
0.250

      4       Pt     1      18.000         17.750                         
0.250


  Total Charge                                                            
1.000






Also not necessary is the constraint on the position of one atom that you 
have in the optimization section.
In general you should also vary the cell volume and find what is the 
equilibrium volume for the PBE functional.
Hope this helps

Daniele


On Wednesday, August 28, 2019 at 10:43:05 AM UTC+2, Chn wrote:
>
> 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][image: d.png]
>
>
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