Page 1 of 1

Time problem of band structure calculating

Posted: Tue Mar 15, 2011 4:22 am
by uio9012
Dear all,

I calculated the band structure of a system including SWCNT.
There are 154 atoms in the system.
------------------------------------------------------------------------------------------------------------------------
KPOINT file is following.

K-points along high symmetry lines
30 ! 30 intersections
Line-mode
rec
0 0 0 ! gamma
0 0 0.5 ! A

The band structure calculations took about 154 hours, which seemed to take too much.
So I split the KPOINT file in 3 separate KPOINT files for separate calculations.

These are those three files.

K-points along high symmetry lines
10 ! 10 intersections
Line-mode
rec
0 0 0 ! gamma
0 0 0.16 ! C

K-points along high symmetry lines
10 ! 10 intersections
Line-mode
rec
0 0 0.16 ! C
0 0 0.32 ! B

K-points along high symmetry lines
10 ! 10 intersections
Line-mode
rec
0 0 0.32 ! B
0 0 0.5 ! A

Three separate calculations altogether took only 15 hours.

I think that the total time should be almost same, but three separate calculations took an order less that the one whole calculation.

Does anyone know why this happens?
Thank you for your help in advance.

Re: Time problem of band structure calculating

Posted: Tue Sep 10, 2024 2:10 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP