Structural optimization of carbyne

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Hideki Tanaka

Nov 17, 2021, 5:08:40 AM11/17/21
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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.


Marcella Iannuzzi

Nov 17, 2021, 7:32:53 AM11/17/21
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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


Hideki Tanaka

Nov 17, 2021, 8:16:25 PM11/17/21
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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,

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