Chemical Forums
Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: wanzt on June 10, 2022, 06:13:46 AM
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I want to study the interaction of hydrogen atoms on the surface of graphene. Create a supercell 2*2*1 with a vacuum layer thickness of 40 Å.
(https://obohe.com/i/2022/06/10/sbw3tf.png)
At a distance of 20 Å perpendicular to the graphene layer, I added hydrogen atoms (the internuclear distance is 2.2 Å) parallel to the y-axis and calculated the single point energy of this system. However, the energy oscillated and did not converge (as shown in the figure below).
(https://obohe.com/i/2022/06/10/sjwyrr.png)
(https://obohe.com/i/2022/06/10/sm0pg9.png)
The relevant parameters are set as follows:
(https://obohe.com/i/2022/06/10/sn741i.png)
(https://obohe.com/i/2022/06/10/sn73vu.png)
(https://obohe.com/i/2022/06/10/snvgyn.png)
Why doesn't the energy converge? What can I do to correctly calculate the energy of this system?
Thanks for the guidance.