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Trouble with carbon nanotubes calculation
Date: 2005/10/14 00:13
Name: Paul

Hello!

I have a trouble with calculation of carbon nanotubes. Results of DOS calculations weren’t coincident with experimental results or other theoretical predictions. I don’t understand what I’m doing wrong. I tried C_TM_PCC pseudopotential, a 150 Ry cutoff energy, PAO radius 5.0 and s21p21 basis set
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Re: Trouble with carbon nanotubes calculation ( No.1 )
Date: 2005/10/15 11:18
Name: T.Ozaki

Hi,

How are they different from each other exactly ?

Regards,

T.Ozaki
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Re: Trouble with carbon nanotubes calculation ( No.2 )
Date: 2005/10/18 22:34
Name: Sergey Lisenkov

Hi,

For me it seems to be very strange, because I was succesfully performed a lot of calculations of carbon-based materials including carbon nanotubes. Obtained results were in very good agreement with other calculations and available experimental results.

Good luck,
Sergey
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