[CP2K-user] Problems in geometry optimization

[Chn]

Dear Daniele,

Thanks for your answer! I annotated the keyword "CHARGE" and the constraint 
part as you mentioned, but it still doesn't work. Could you please tell me 
some reasons that why does this situation happen in general? I am wandering 
that whether it is caused by the input file.
Does the variation of cell volume you mentioned above mean that I need to 
do the CELL_OPT before GEO_OPT?

thanks again,
chn

在 2019年8月28日星期三 UTC+8下午5:26:58，Daniele Passerone写道：
>
> 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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