[Pw_forum] Binding energy of Cu at CNT

[chengyu yang]

Sorry i found the total energ for paw potential is about -212, so there's no
problem here. I just don't know how to get the enough accuracy as the
literature. Or is there any way that can make the converge faster?
If the case is a copper chain in a carbon nanotube, should I still set a
single cu atom here with large unit cell? Or should I set up a copper chain
and do the structure optimization? I am not quite sure because in one unit
cell there's only one cu in cnt(6,6) .
      Thank you for somebody who could clarify this.
      Best regards.

Chengyu Yang
 MMAE, University of Central Florida, USA
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