[CP2K-user] [CP2K:16257] Re: Structural optimization of carbyne

[Hideki Tanaka]

Dear Marcella,

Thank you for your prompt reply.
By using the k-point sampling, I have confirmed that each model converges 
to the same bond length (1.30 A and 1.27 A), respectively.

Thank you for your cooperation.

Best regards,
Hideki

2021年11月17日水曜日 21:32:53 UTC+9 Marcella Iannuzzi:

> Hi ?
>
> The system is too small for a Gamma only calculation
> I would suggest to try with more replicas of the unit along the chain or 
> to use k-point sampling in 1D
>
> Regards
> Marcella
>
> On Wednesday, November 17, 2021 at 11:08:40 AM UTC+1 htana... at gmail.com 
> wrote:
>
>> Dear All,
>>
>> Regarding the structural optimization of carbyne, when four carbon atoms 
>> were placed in the unit cell, the distances between the carbon atoms were 
>> periodic: 1.50 A, 1.20 A, 1.50 A, and 1.20 A. However, when six carbon 
>> atoms were placed, all bonds were 1.27 A.  I also tried the hybrid 
>> functional (HSE06), but the result was the same. What should I think about 
>> this? Attached is the input file for the case of 4 carbon atoms in the unit 
>> cell.
>>
>> Thank you in advance.
>>
>>

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