How to compute band edges for bulk materials using vasp ?

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scanmat_centre · #1 Post by **scanmat_centre** » Thu May 12, 2022 8:07 am

#2 Post by **andreas.singraber** » Fri May 20, 2022 3:02 pm

Hello!

Could you please be more specific? A simple tutorial on how to get the band structure can be found here:

https://www.vasp.at/tutorials/latest/bulk/part1/

There are also multiple examples in the Wiki here:

https://www.vasp.at/wiki/index.php/Category:Examples

Best,

Andreas Singraber

scanmat_centre · #3 Post by **scanmat_centre** » Tue May 24, 2022 1:42 pm

How to compute work function for bulk materials using vasp ?

alex · #4 Post by **alex** » Wed May 25, 2022 7:30 am

Hi,

if you talk about bulk materials, you are referring to 3D periodic materials, hence no vacuum, so no work function calculation possible.
You need surfaces for that.

Hth,

alex

#5 Post by **martin.schlipf** » Wed May 25, 2022 7:57 am

Here is a relevant tutorial https://www.vasp.at/wiki/index.php/Ni_1 ... _precision

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How to compute band edges for bulk materials using vasp ?

How to compute band edges for bulk materials using vasp ?

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