| Re: Metallic nanotube ( No.1 )|
- Date: 2023/10/12 08:38
- Name: T. Ozaki
I could reproduce your result showing that a small gap opens at the gamma point.
I am wondering that the the gap opening must be sensitive to the structure of CNT.
I noticed that the bond lengths in you structure vary from 1.42 to 1.429 Ang.
This might be the origin of the gap opening.
As for the DOS calculation, you specified "scf.Kgrid 1 1 1" for the SCF calculation.
So, the eigenvalue solver is automatically switched to "Cluster", and only the gamma point
is taken into account in the DOS calculation even if you specify "Dos.Kgrid 1 1 11" for
the DOS calculation.
The solution is to specify "scf.Kgrid 1 1 2" for the SCF calculation.
Then, "Dos.Kgrid 1 1 11" will be properly treated.
| Re: Metallic nanotube ( No.2 )|
- Date: 2023/10/15 01:46
- Name: Amina
- Dear professor,
Okay, I get it, I will try that and let you know.
Thank you very much for your reply and help.