[CP2K-user] [CP2K:16247] Structural optimization of carbyne

[Hideki Tanaka]

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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