[CP2K-user] [CP2K:16251] Re: Structural optimization of carbyne

[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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