Time problem of band structure calculating

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uio9012
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Time problem of band structure calculating

#1 Post by uio9012 » Tue Mar 15, 2011 4:22 am

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.
Last edited by uio9012 on Tue Mar 15, 2011 4:22 am, edited 1 time in total.

support_vasp
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Re: Time problem of band structure calculating

#2 Post by support_vasp » Tue Sep 10, 2024 2:10 pm

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.

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